CAS No.: 125225-63-0 — (1beta,3beta,25S)-3-Hydroxyspirost-5-en-1-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-xylopyranoside (25(S)-鲁斯可皂苷元-1-O-α-L-吡喃鼠李糖基-(1→2)-β-D-吡喃木糖苷)

1. Primary Information

English name:	(1beta,3beta,25S)-3-Hydroxyspirost-5-en-1-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-xylopyranoside
CAS No.:	125225-63-0
Molecular formula:	C₃₈H₆₀O₁₂
Molecular weight:	708.9 g/mol
SMILES:	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	HPLC≥99%	1600	Buy now	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 110117 0 1 0 0 0 0 0999 V2000 6.2789 0.1587 -0.6546 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1553 -1.5085 0.8183 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4822 0.8134 0.4892 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9142 5.3712 0.2572 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0443 0.2805 2.7199 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6237 -1.0721 0.4945 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2015 -3.2034 2.3964 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5405 -2.0963 5.0482 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8665 -2.1307 -1.4898 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1602 -3.8490 -1.2737 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9575 -1.9061 -2.1338 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1890 -0.2755 -3.6701 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9142 -0.1193 -0.1740 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0138 1.3867 0.1573 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2768 -0.6197 0.3913 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8172 2.2013 -0.3407 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2331 0.5792 0.2159 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4984 1.6408 0.2780 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4138 1.7503 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6895 -0.6574 0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0090 -1.7753 -0.3004 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4033 0.0906 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7735 2.4312 -0.2642 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4567 -1.2546 -0.4093 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7567 -0.4008 -1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9857 3.6814 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4977 3.9474 -0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0021 2.1449 0.6694 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8406 -3.0969 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7297 4.4746 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2066 -1.8897 -1.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0984 2.0183 -1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6819 4.8684 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1937 3.0832 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7908 4.5470 0.5501 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6610 -1.4267 -1.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3322 -1.6459 -0.2736 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4913 -1.0066 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0378 0.2940 1.6965 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7559 -1.0999 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5324 -1.1252 1.4130 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0102 -1.8186 2.6887 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5500 -0.2186 3.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9825 -1.6711 3.8100 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6765 -2.2420 -0.3146 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1263 -2.5470 -0.6868 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6646 -1.5139 -1.6782 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2933 -1.1142 -2.4025 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7298 -1.3693 -2.8797 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2987 -1.1085 -3.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0284 1.4969 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1740 -0.8121 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7659 2.1398 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6780 0.8491 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 1.8534 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4801 1.8312 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7620 2.6993 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8317 -0.5525 1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5637 -1.7300 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6336 -1.9212 -1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3845 -0.2828 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1277 -0.2148 -0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 -1.4689 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 0.1188 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 -0.1012 -2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 4.1254 -0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3347 3.7865 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6562 2.3054 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1719 -3.0289 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4136 -3.8925 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -3.3975 0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 5.5551 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1979 -2.9820 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7245 -1.6333 -2.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 2.5773 -2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 2.1992 -2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 0.9611 -1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3987 5.9228 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0606 4.7914 -1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6694 2.8809 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9891 2.8874 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4609 4.7807 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1977 -1.9761 -2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6991 -0.3646 -1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3720 -2.7282 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4714 0.0864 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9174 -1.2446 1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8832 0.9202 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2403 -1.2895 0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3585 -1.5793 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7692 -0.0194 -0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6107 5.1572 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7003 -1.6882 0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9875 -1.4328 3.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7555 -0.1364 4.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3723 0.4163 4.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1132 -2.3056 3.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2773 -3.1196 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3313 -3.5961 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8527 -2.0010 5.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7689 -2.5699 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7834 -0.5420 -1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2232 -0.1372 -1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7826 -2.2696 -3.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8789 -4.4854 -0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 -2.0705 -4.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2793 -0.9615 -3.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5240 -0.3155 -4.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5276 -1.9981 -1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1160 0.5338 -3.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 2 38 1 0 0 0 0 3 28 1 0 0 0 0 3 39 1 0 0 0 0 4 35 1 0 0 0 0 4 92 1 0 0 0 0 5 39 1 0 0 0 0 5 43 1 0 0 0 0 6 41 1 0 0 0 0 6 45 1 0 0 0 0 7 42 1 0 0 0 0 7 99 1 0 0 0 0 8 44 1 0 0 0 0 8100 1 0 0 0 0 9 45 1 0 0 0 0 9 48 1 0 0 0 0 10 46 1 0 0 0 0 10105 1 0 0 0 0 11 47 1 0 0 0 0 11109 1 0 0 0 0 12 49 1 0 0 0 0 12110 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 51 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 52 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 16 53 1 0 0 0 0 17 19 1 0 0 0 0 17 54 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 22 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 24 1 0 0 0 0 21 29 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 32 1 0 0 0 0 24 31 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 30 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 30 2 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 31 36 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 35 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 34 35 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 35 82 1 0 0 0 0 36 37 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 37 38 1 0 0 0 0 37 40 1 0 0 0 0 37 85 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 39 41 1 0 0 0 0 39 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 41 42 1 0 0 0 0 41 93 1 0 0 0 0 42 44 1 0 0 0 0 42 94 1 0 0 0 0 43 44 1 0 0 0 0 43 95 1 0 0 0 0 43 96 1 0 0 0 0 44 97 1 0 0 0 0 45 46 1 0 0 0 0 45 98 1 0 0 0 0 46 47 1 0 0 0 0 46101 1 0 0 0 0 47 49 1 0 0 0 0 47102 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48103 1 0 0 0 0 49104 1 0 0 0 0 50106 1 0 0 0 0 50107 1 0 0 0 0 50108 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

4.2 InChI

InChI=1S/C38H60O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,17-19,21-35,39-44H,7-16H2,1-5H3/t17-,18+,19+,21-,22-,23+,24+,25-,26+,27-,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,38-/m1/s1

4.3 InChIKey

SKHJNNFXCKTDBG-CYHWERFBSA-N

4.4 Canonical SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1

4.5 Isomeric SMILES

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)OC1

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)