CAS No.: 5297-05-2 — Digoxigenin bisdigitoxoside (异羟基洋地黄毒苷配基双洋地黄毒糖苷)

1. Primary Information

English name:	Digoxigenin bisdigitoxoside
CAS No.:	5297-05-2
Molecular formula:	C₃₅H₅₄O₁₁
Molecular weight:	650.8 g/mol
SMILES:	CC1C(C(CC(O1)OC2C(OC(CC2O)OC3CCC4(C(C3)CCC5C4CC(C6(C5(CCC6C7=CC(=O)OC7)O)C)O)C)C)O)O
Structural class:
Other identifiers:	digoxigenin bisdigitoxoside digoxigenin-bis(digitoxoside)

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1mg	≥90%	1600	-20°C	in stock	-
Kehua Intelligence	5mg	≥90%	5200	-20°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 100106 0 1 0 0 0 0 0999 V2000 -5.9792 -1.2548 -1.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9371 2.9464 1.3153 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7302 0.8844 -0.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4862 -0.6202 -0.0257 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6082 0.4724 1.3091 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3663 -2.7902 -0.7822 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5373 -2.2539 -0.7121 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7635 -1.3056 0.6272 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1699 -0.0345 -0.7465 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6951 -0.0484 1.7039 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8289 0.4043 -0.7775 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1977 -0.4514 -0.2387 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8931 -0.0378 -0.9790 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0548 1.0240 -0.2085 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0603 0.7572 0.2279 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7393 1.4357 -0.9781 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9109 0.1558 -1.3230 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1693 1.7881 0.9844 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9417 2.2205 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0525 0.0996 1.2446 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9902 -1.2633 1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0350 -1.2626 -1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7491 -0.8830 -2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2208 -0.9997 1.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8351 2.3916 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8011 1.4514 -0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2579 -0.4891 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0734 2.1994 -2.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2122 1.7444 1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.4967 0.7289 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3067 -0.4870 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5604 0.2895 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4656 -1.7121 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8279 0.0069 0.2081 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8578 -1.8060 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -0.0329 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9238 -0.8871 -0.8627 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7227 -0.3795 1.6024 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6690 -0.4285 0.3939 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4035 0.1818 2.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0096 -0.6199 0.5457 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1218 -1.6372 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4969 -0.9952 0.6531 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4031 0.6823 -0.8846 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5852 -0.2801 -0.6980 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3965 1.3276 -2.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2144 0.4067 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7424 0.5608 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0883 0.4487 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8232 1.3692 1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3788 2.9332 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2586 2.7860 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3644 0.8234 2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0939 -0.9531 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8972 -2.3373 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7883 -1.8429 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6018 -1.9352 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 -1.7879 -2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0016 -0.4976 -3.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7653 -1.9238 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8750 -0.6313 2.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 3.2912 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 2.7563 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4592 2.2486 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4130 0.7591 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0983 1.9060 -1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3646 -1.3284 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0214 -0.9120 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1639 2.3905 -2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 3.1749 -2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7591 1.6524 -2.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4503 2.4770 1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 1.4955 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 0.0277 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5599 -2.1272 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3596 3.5505 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4810 1.1769 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9370 0.5724 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7646 -2.5249 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4702 -1.0076 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9755 0.9881 -1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0676 -0.4157 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5811 -0.8343 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 -1.3837 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 0.6021 0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7757 1.1963 2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6874 0.2533 3.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2389 -0.4476 3.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0659 -2.5152 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0292 0.1682 1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9965 -2.0584 1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0281 -2.4696 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2918 -1.7438 0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4375 1.4898 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5617 -1.0348 -1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2970 1.9254 -2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5217 1.9774 -2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3258 0.5678 -3.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6320 -0.5296 2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5351 -0.2545 -0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 75 1 0 0 0 0 2 18 1 0 0 0 0 2 76 1 0 0 0 0 3 30 1 0 0 0 0 3 34 1 0 0 0 0 4 32 1 0 0 0 0 4 35 1 0 0 0 0 5 34 1 0 0 0 0 5 38 1 0 0 0 0 6 35 2 0 0 0 0 7 37 1 0 0 0 0 7 89 1 0 0 0 0 8 39 1 0 0 0 0 8 41 1 0 0 0 0 9 41 1 0 0 0 0 9 44 1 0 0 0 0 10 43 1 0 0 0 0 10 99 1 0 0 0 0 11 45 1 0 0 0 0 11100 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 47 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 48 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 16 28 1 0 0 0 0 17 23 1 0 0 0 0 17 27 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 24 1 0 0 0 0 20 31 1 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 29 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 30 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 30 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 35 1 0 0 0 0 33 79 1 0 0 0 0 34 36 1 0 0 0 0 34 80 1 0 0 0 0 36 37 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 39 1 0 0 0 0 37 83 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 84 1 0 0 0 0 39 85 1 0 0 0 0 40 86 1 0 0 0 0 40 87 1 0 0 0 0 40 88 1 0 0 0 0 41 42 1 0 0 0 0 41 90 1 0 0 0 0 42 43 1 0 0 0 0 42 91 1 0 0 0 0 42 92 1 0 0 0 0 43 45 1 0 0 0 0 43 93 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 94 1 0 0 0 0 45 95 1 0 0 0 0 46 96 1 0 0 0 0 46 97 1 0 0 0 0 46 98 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

4.2 InChI

InChI=1S/C35H54O11/c1-17-31(40)25(36)14-30(43-17)46-32-18(2)44-29(15-26(32)37)45-21-7-9-33(3)20(12-21)5-6-23-24(33)13-27(38)34(4)22(8-10-35(23,34)41)19-11-28(39)42-16-19/h11,17-18,20-27,29-32,36-38,40-41H,5-10,12-16H2,1-4H3/t17-,18-,20-,21+,22-,23-,24+,25+,26+,27-,29+,30+,31-,32-,33+,34+,35+/m1/s1

4.3 InChIKey

NTSBMKIZRSBFTA-AIDOXSFESA-N

4.4 Canonical SMILES

CC1C(C(CC(O1)OC2C(OC(CC2O)OC3CCC4(C(C3)CCC5C4CC(C6(C5(CCC6C7=CC(=O)OC7)O)C)O)C)C)O)O

4.5 Isomeric SMILES

C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]5[C@@H]4C[C@H]([C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)C)C)O)O

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)