1,3-benzodioxol-5-yl-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(4-ethylphenyl)-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methoxyphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-phenylphenyl)methanone

C141H192O13 — CID 159999448

IUPAC1,3-benzodioxol-5-yl-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(4-ethylphenyl)-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methoxyphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-phenylphenyl)methanone
SMILESCCc1ccc(C(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)cc1.COc1ccccc1C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.C[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)c4ccc5c(c4)OCO5)CC[C@@H]32)C1.C[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)c4ccccc4-c4ccccc4)CC[C@@H]32)C1.Cc1ccc(C(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C32H40O2.C28H40O2.C27H36O4.C27H38O3.C27H38O2/c1-31(34)18-16-24-22(20-31)12-13-26-25(24)17-19-32(2)28(26)14-15-29(32)30(33)27-11-7-6-10-23(27)21-8-4-3-5-9-21;1-4-18-5-7-19(8-6-18)26(29)25-12-11-24-23-10-9-20-17-27(2,30)15-13-21(20)22(23)14-16-28(24,25)3;1-26(29)11-9-18-17(14-26)3-5-20-19(18)10-12-27(2)21(20)6-7-22(27)25(28)16-4-8-23-24(13-16)31-15-30-23;1-26(29)14-12-18-17(16-26)8-9-20-19(18)13-15-27(2)22(20)10-11-23(27)25(28)21-6-4-5-7-24(21)30-3;1-17-4-6-18(7-5-17)25(28)24-11-10-23-22-9-8-19-16-26(2,29)14-12-20(19)21(22)13-15-27(23,24)3/h3-11,22,24-26,28-29,34H,12-20H2,1-2H3;5-8,20-25,30H,4,9-17H2,1-3H3;4,8,13,17-22,29H,3,5-7,9-12,14-15H2,1-2H3;4-7,17-20,22-23,29H,8-16H2,1-3H3;4-7,19-24,29H,8-16H2,1-3H3/t22-,24-,25+,26+,28-,29+,31+,32-;20-,21-,22+,23+,24-,25+,27+,28-;17-,18-,19+,20+,21-,22+,26+,27-;17-,18-,19+,20+,22-,23+,26+,27-;19-,20-,21+,22+,23-,24+,26+,27-/m00000/s1
InChIKeyOHZBJXUWFYORBD-CQTCXEQLSA-N
MW2095.07 g/mol
LogP31.72
Rot. Bonds13

About 1,3-benzodioxol-5-yl-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(4-ethylphenyl)-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methoxyphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-phenylphenyl)methanone

1,3-benzodioxol-5-yl-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(4-ethylphenyl)-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methoxyphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-phenylphenyl)methanone (PubChem CID 159999448) has the molecular formula C141H192O13 and a molecular weight of 2095.07 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(4-ethylphenyl)-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methoxyphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-phenylphenyl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(4-ethylphenyl)-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methoxyphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-phenylphenyl)methanone
PubChem CID159999448
Molecular FormulaC141H192O13
Molecular Weight2095.07 g/mol
Exact Mass2093.44
IUPAC Name1,3-benzodioxol-5-yl-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(4-ethylphenyl)-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methoxyphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-phenylphenyl)methanone
SMILESCCc1ccc(C(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)cc1.COc1ccccc1C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.C[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)c4ccc5c(c4)OCO5)CC[C@@H]32)C1.C[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)c4ccccc4-c4ccccc4)CC[C@@H]32)C1.Cc1ccc(C(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C32H40O2.C28H40O2.C27H36O4.C27H38O3.C27H38O2/c1-31(34)18-16-24-22(20-31)12-13-26-25(24)17-19-32(2)28(26)14-15-29(32)30(33)27-11-7-6-10-23(27)21-8-4-3-5-9-21;1-4-18-5-7-19(8-6-18)26(29)25-12-11-24-23-10-9-20-17-27(2,30)15-13-21(20)22(23)14-16-28(24,25)3;1-26(29)11-9-18-17(14-26)3-5-20-19(18)10-12-27(2)21(20)6-7-22(27)25(28)16-4-8-23-24(13-16)31-15-30-23;1-26(29)14-12-18-17(16-26)8-9-20-19(18)13-15-27(2)22(20)10-11-23(27)25(28)21-6-4-5-7-24(21)30-3;1-17-4-6-18(7-5-17)25(28)24-11-10-23-22-9-8-19-16-26(2,29)14-12-20(19)21(22)13-15-27(23,24)3/h3-11,22,24-26,28-29,34H,12-20H2,1-2H3;5-8,20-25,30H,4,9-17H2,1-3H3;4,8,13,17-22,29H,3,5-7,9-12,14-15H2,1-2H3;4-7,17-20,22-23,29H,8-16H2,1-3H3;4-7,19-24,29H,8-16H2,1-3H3/t22-,24-,25+,26+,28-,29+,31+,32-;20-,21-,22+,23+,24-,25+,27+,28-;17-,18-,19+,20+,21-,22+,26+,27-;17-,18-,19+,20+,22-,23+,26+,27-;19-,20-,21+,22+,23-,24+,26+,27-/m00000/s1
InChIKeyOHZBJXUWFYORBD-CQTCXEQLSA-N
XLogP31.72
TPSA214.19 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002095.07
LogP ≤ 531.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 1,3-benzodioxol-5-yl-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(4-ethylphenyl)-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methoxyphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-phenylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(4-ethylphenyl)-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methoxyphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-phenylphenyl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(4-ethylphenyl)-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methoxyphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-phenylphenyl)methanone (CID 159999448) is 1,3-benzodioxol-5-yl-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(4-ethylphenyl)-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methoxyphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-phenylphenyl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(4-ethylphenyl)-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methoxyphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-phenylphenyl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(4-ethylphenyl)-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methoxyphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-phenylphenyl)methanone is CCc1ccc(C(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)cc1.COc1ccccc1C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.C[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)c4ccc5c(c4)OCO5)CC[C@@H]32)C1.C[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)c4ccccc4-c4ccccc4)CC[C@@H]32)C1.Cc1ccc(C(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)cc1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(4-ethylphenyl)-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methoxyphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-phenylphenyl)methanone?
The InChIKey is OHZBJXUWFYORBD-CQTCXEQLSA-N. The full InChI is InChI=1S/C32H40O2.C28H40O2.C27H36O4.C27H38O3.C27H38O2/c1-31(34)18-16-24-22(20-31)12-13-26-25(24)17-19-32(2)28(26)14-15-29(32)30(33)27-11-7-6-10-23(27)21-8-4-3-5-9-21;1-4-18-5-7-19(8-6-18)26(29)25-12-11-24-23-10-9-20-17-27(2,30)15-13-21(20)22(23)14-16-28(24,25)3;1-26(29)11-9-18-17(14-26)3-5-20-19(18)10-12-27(2)21(20)6-7-22(27)25(28)16-4-8-23-24(13-16)31-15-30-23;1-26(29)14-12-18-17(16-26)8-9-20-19(18)13-15-27(2)22(20)10-11-23(27)25(28)21-6-4-5-7-24(21)30-3;1-17-4-6-18(7-5-17)25(28)24-11-10-23-22-9-8-19-16-26(2,29)14-12-20(19)21(22)13-15-27(23,24)3/h3-11,22,24-26,28-29,34H,12-20H2,1-2H3;5-8,20-25,30H,4,9-17H2,1-3H3;4,8,13,17-22,29H,3,5-7,9-12,14-15H2,1-2H3;4-7,17-20,22-23,29H,8-16H2,1-3H3;4-7,19-24,29H,8-16H2,1-3H3/t22-,24-,25+,26+,28-,29+,31+,32-;20-,21-,22+,23+,24-,25+,27+,28-;17-,18-,19+,20+,21-,22+,26+,27-;17-,18-,19+,20+,22-,23+,26+,27-;19-,20-,21+,22+,23-,24+,26+,27-/m00000/s1.
What are the key properties of 1,3-benzodioxol-5-yl-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(4-ethylphenyl)-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methoxyphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-phenylphenyl)methanone?
1,3-benzodioxol-5-yl-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(4-ethylphenyl)-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methoxyphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-phenylphenyl)methanone has a molecular weight of 2095.07 g/mol, XLogP of 31.72, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(4-ethylphenyl)-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-methoxyphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone;[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(2-phenylphenyl)methanone is sourced from PubChem (CID 159999448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).