CAS No.: 1961358-02-0 — (3beta,7beta,12beta,20Z)-3,7,12-Trihydroxy-11,15,23-trioxo-lanost-8,20-dien-26-oic acid (3β,7β,12β-三羟基-11,15,23-三羰基-羊毛甾-8,20-二烯-26-酸)

1. Primary Information

English name:	(3beta,7beta,12beta,20Z)-3,7,12-Trihydroxy-11,15,23-trioxo-lanost-8,20-dien-26-oic acid
CAS No.:	1961358-02-0
Molecular formula:	C₃₀H₄₂O₈
Molecular weight:	530.6 g/mol
SMILES:	CC(CC(=O)C=C(C)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)O)C)C)C(=O)O
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	HPLC≥98%	2240	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 80 83 0 1 0 0 0 0 0999 V2000 -2.6400 2.9487 -0.9465 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 -1.0416 -0.8489 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9338 -2.8503 0.6901 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8213 4.0455 0.7455 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4790 -2.3202 -0.4745 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 0.2758 1.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7967 -3.4550 0.3338 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4284 -2.3370 -1.5373 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1257 -1.0247 -0.4335 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3824 1.6286 0.6003 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7828 1.0742 -0.2829 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2869 -0.1547 0.1978 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6891 1.0225 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 -0.3120 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7370 -0.7675 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0022 1.9249 0.1808 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2132 1.2737 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8897 1.9391 0.0330 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8824 -0.4257 -0.0025 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2209 -2.4351 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6697 -2.1976 0.8009 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0440 3.1256 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 3.3543 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4707 -1.1164 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6075 -3.0684 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 -1.1675 -1.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2985 1.3256 2.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 1.3105 -1.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6540 0.0725 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4300 -0.7658 -1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2489 1.8570 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 2.8556 -1.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2079 0.9670 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1453 0.0004 0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8900 -1.3072 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3777 -1.1025 0.2825 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1812 -0.8186 1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9218 -2.3336 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0340 -0.0752 1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 1.7095 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0166 1.9020 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3582 1.2939 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0138 2.4316 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 -0.6222 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9082 -2.3778 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5488 -3.1452 -0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4441 -2.1254 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4611 3.9408 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8808 3.9271 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8817 -3.3002 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5804 -4.0428 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1695 -0.1999 -2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0723 -1.7058 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3324 -1.7362 -2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6176 1.7005 2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3722 0.2577 2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 1.8179 2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3463 2.3592 -2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 0.7548 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3882 0.9573 -2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1988 0.2059 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8628 1.0647 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6249 -0.4136 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3669 0.2119 -1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0247 -1.5127 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4981 -0.9968 -1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3808 3.5780 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9268 -1.9685 -0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8535 -3.7220 1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4224 2.8886 -2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1391 2.6155 -2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5070 3.8609 -1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0671 0.9203 -0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7534 -1.9281 1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3924 -1.8378 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5581 -0.2735 -0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 -1.6164 2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2499 -0.7409 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8636 0.1227 2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1543 -4.2459 -0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 67 1 0 0 0 0 2 19 1 0 0 0 0 2 68 1 0 0 0 0 3 21 1 0 0 0 0 3 69 1 0 0 0 0 4 22 2 0 0 0 0 5 24 2 0 0 0 0 6 34 2 0 0 0 0 7 38 1 0 0 0 0 7 80 1 0 0 0 0 8 38 2 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 10 27 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 24 1 0 0 0 0 15 21 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 23 1 0 0 0 0 16 31 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 24 1 0 0 0 0 19 44 1 0 0 0 0 20 25 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 34 1 0 0 0 0 33 73 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(Z)-2-methyl-4-oxo-6-[(3S,5R,7S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoic acid

4.2 InChI

InChI=1S/C30H42O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h10,15,17-20,25,32-33,36H,8-9,11-13H2,1-7H3,(H,37,38)/b14-10-/t15?,17-,18+,19+,20+,25-,28+,29+,30+/m1/s1

4.3 InChIKey

YPBOVCHDEBYUDW-HRLXDLDBSA-N

4.4 Canonical SMILES

CC(CC(=O)C=C(C)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)O)C)C)C(=O)O

4.5 Isomeric SMILES

CC(CC(=O)/C=C(/C)\[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)O)C)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)