(3S,5S,10S,13R,17R)-10,13-dimethyl-17-[1-(3-methylphenyl)propan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C29H40O — CID 174430785

IUPAC(3S,5S,10S,13R,17R)-10,13-dimethyl-17-[1-(3-methylphenyl)propan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCc1cccc(CC(C)[C@H]2CC=C3C4=C(CC[C@@]32C)[C@@]2(C)CC[C@H](O)C[C@@H]2CC4)c1
InChIInChI=1S/C29H40O/c1-19-6-5-7-21(16-19)17-20(2)25-10-11-26-24-9-8-22-18-23(30)12-14-28(22,3)27(24)13-15-29(25,26)4/h5-7,11,16,20,22-23,25,30H,8-10,12-15,17-18H2,1-4H3/t20?,22-,23-,25+,28-,29+/m0/s1
InChIKeyZOUQNQJRKMLOQF-PNOGGLLSSA-N
MW404.64 g/mol
LogP7.18
Rot. Bonds3

About (3S,5S,10S,13R,17R)-10,13-dimethyl-17-[1-(3-methylphenyl)propan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5S,10S,13R,17R)-10,13-dimethyl-17-[1-(3-methylphenyl)propan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 174430785) has the molecular formula C29H40O and a molecular weight of 404.64 g/mol. Its IUPAC name is (3S,5S,10S,13R,17R)-10,13-dimethyl-17-[1-(3-methylphenyl)propan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,10S,13R,17R)-10,13-dimethyl-17-[1-(3-methylphenyl)propan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID174430785
Molecular FormulaC29H40O
Molecular Weight404.64 g/mol
Exact Mass404.31
IUPAC Name(3S,5S,10S,13R,17R)-10,13-dimethyl-17-[1-(3-methylphenyl)propan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCc1cccc(CC(C)[C@H]2CC=C3C4=C(CC[C@@]32C)[C@@]2(C)CC[C@H](O)C[C@@H]2CC4)c1
InChIInChI=1S/C29H40O/c1-19-6-5-7-21(16-19)17-20(2)25-10-11-26-24-9-8-22-18-23(30)12-14-28(22,3)27(24)13-15-29(25,26)4/h5-7,11,16,20,22-23,25,30H,8-10,12-15,17-18H2,1-4H3/t20?,22-,23-,25+,28-,29+/m0/s1
InChIKeyZOUQNQJRKMLOQF-PNOGGLLSSA-N
XLogP7.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3S,5S,10S,13R,17R)-10,13-dimethyl-17-[1-(3-methylphenyl)propan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,5S,10S,13R,17R)-17-[(2R)-1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 69412372
(3S,5S,10S,13R,17R)-10,13-dimethyl-17-(1-phenylpropan-2-yl)-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 174444671
(3S,10S,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67827090
(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pent-3-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 141005124
(3S,5S,10S,13R,17R)-17-[(3R,4S)-3-chloro-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 22832167
(10S,13R,17S)-17-[(1S)-1-(3,4-dimethylpent-2-enoxy)ethyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70310239
(10S,13R,17R)-3,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 173248958
benzyl (4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 141021743
(5R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 70032610
(3S,5R,10S,13R,17S)-17-[(1R)-1-[(3-fluorophenyl)methoxy]ethyl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 54189667
(3S,5R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-one
CID 57088689
(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene-4,1'-cyclohexane]
CID 173248814

Frequently Asked Questions

What is the IUPAC name of (3S,5S,10S,13R,17R)-10,13-dimethyl-17-[1-(3-methylphenyl)propan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,10S,13R,17R)-10,13-dimethyl-17-[1-(3-methylphenyl)propan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 174430785) is (3S,5S,10S,13R,17R)-10,13-dimethyl-17-[1-(3-methylphenyl)propan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,10S,13R,17R)-10,13-dimethyl-17-[1-(3-methylphenyl)propan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,10S,13R,17R)-10,13-dimethyl-17-[1-(3-methylphenyl)propan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is Cc1cccc(CC(C)[C@H]2CC=C3C4=C(CC[C@@]32C)[C@@]2(C)CC[C@H](O)C[C@@H]2CC4)c1.
What is the InChIKey of (3S,5S,10S,13R,17R)-10,13-dimethyl-17-[1-(3-methylphenyl)propan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is ZOUQNQJRKMLOQF-PNOGGLLSSA-N. The full InChI is InChI=1S/C29H40O/c1-19-6-5-7-21(16-19)17-20(2)25-10-11-26-24-9-8-22-18-23(30)12-14-28(22,3)27(24)13-15-29(25,26)4/h5-7,11,16,20,22-23,25,30H,8-10,12-15,17-18H2,1-4H3/t20?,22-,23-,25+,28-,29+/m0/s1.
What are the key properties of (3S,5S,10S,13R,17R)-10,13-dimethyl-17-[1-(3-methylphenyl)propan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,5S,10S,13R,17R)-10,13-dimethyl-17-[1-(3-methylphenyl)propan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 404.64 g/mol, XLogP of 7.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,10S,13R,17R)-10,13-dimethyl-17-[1-(3-methylphenyl)propan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 174430785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).