(3S,5R,8S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methyl-1H-benzimidazol-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C31H46N2O — CID 11944964

IUPAC(3S,5R,8S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methyl-1H-benzimidazol-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCc1ccc2nc(CC[C@@H](C)[C@H]3CC[C@H]4[C@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]34C)[nH]c2c1
InChIInChI=1S/C31H46N2O/c1-19-5-11-27-28(17-19)33-29(32-27)12-6-20(2)24-9-10-25-23-8-7-21-18-22(34)13-15-30(21,3)26(23)14-16-31(24,25)4/h5,11,17,20-26,34H,6-10,12-16,18H2,1-4H3,(H,32,33)/t20-,21-,22+,23-,24-,25+,26-,30+,31-/m1/s1
InChIKeyPNDIQIYGAYXTNR-SCNTXSJXSA-N
MW462.72 g/mol
LogP7.46
Rot. Bonds4

About (3S,5R,8S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methyl-1H-benzimidazol-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5R,8S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methyl-1H-benzimidazol-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 11944964) has the molecular formula C31H46N2O and a molecular weight of 462.72 g/mol. Its IUPAC name is (3S,5R,8S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methyl-1H-benzimidazol-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5R,8S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methyl-1H-benzimidazol-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID11944964
Molecular FormulaC31H46N2O
Molecular Weight462.72 g/mol
Exact Mass462.36
IUPAC Name(3S,5R,8S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methyl-1H-benzimidazol-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCc1ccc2nc(CC[C@@H](C)[C@H]3CC[C@H]4[C@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]34C)[nH]c2c1
InChIInChI=1S/C31H46N2O/c1-19-5-11-27-28(17-19)33-29(32-27)12-6-20(2)24-9-10-25-23-8-7-21-18-22(34)13-15-30(21,3)26(23)14-16-31(24,25)4/h5,11,17,20-26,34H,6-10,12-16,18H2,1-4H3,(H,32,33)/t20-,21-,22+,23-,24-,25+,26-,30+,31-/m1/s1
InChIKeyPNDIQIYGAYXTNR-SCNTXSJXSA-N
XLogP7.46
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,5R,8S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methyl-1H-benzimidazol-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3R,5R,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(2S)-4-(6-methyl-1H-benzimidazol-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124915934
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(2,6-dimethylphenyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 139376751
(10S)-10,13-dimethyl-17-[(2S)-4-(1,3,5-triazin-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane
CID 145304034
(3R,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70998507
(3S,5S,10S,13R)-10,13-dimethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23424997
(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 151305024
10,13-dimethyl-17-(4-pyrazin-2-ylbutan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane
CID 145304055
(3S,9S,13R,14S,17R)-17-[(2R)-5-hydroxyhexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163531547
(5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70575638
(3R,5R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91750284
(3R,5R,8R,9S,10S,13S,14R,17S)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125029275
(3R,5S)-17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23425988

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methyl-1H-benzimidazol-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5R,8S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methyl-1H-benzimidazol-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 11944964) is (3S,5R,8S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methyl-1H-benzimidazol-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5R,8S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methyl-1H-benzimidazol-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5R,8S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methyl-1H-benzimidazol-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is Cc1ccc2nc(CC[C@@H](C)[C@H]3CC[C@H]4[C@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]34C)[nH]c2c1.
What is the InChIKey of (3S,5R,8S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methyl-1H-benzimidazol-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is PNDIQIYGAYXTNR-SCNTXSJXSA-N. The full InChI is InChI=1S/C31H46N2O/c1-19-5-11-27-28(17-19)33-29(32-27)12-6-20(2)24-9-10-25-23-8-7-21-18-22(34)13-15-30(21,3)26(23)14-16-31(24,25)4/h5,11,17,20-26,34H,6-10,12-16,18H2,1-4H3,(H,32,33)/t20-,21-,22+,23-,24-,25+,26-,30+,31-/m1/s1.
What are the key properties of (3S,5R,8S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methyl-1H-benzimidazol-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,5R,8S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methyl-1H-benzimidazol-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 462.72 g/mol, XLogP of 7.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methyl-1H-benzimidazol-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 11944964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).