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

C41H60O2 — CID 67882796

IUPAC(3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[(4-phenylmethoxyphenyl)methyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4[C@H](Cc5ccc(OCc6ccccc6)cc5)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C41H60O2/c1-28(2)10-9-11-29(3)35-20-21-36-33-18-19-37-34(39(42)23-25-41(37,5)38(33)22-24-40(35,36)4)26-30-14-16-32(17-15-30)43-27-31-12-7-6-8-13-31/h6-8,12-17,28-29,33-39,42H,9-11,18-27H2,1-5H3/t29-,33+,34+,35-,36+,37?,38+,39-,40-,41+/m1/s1
InChIKeyYEPKDYHCRNJWQI-VGUIJSDBSA-N
MW584.93 g/mol
LogP10.52
Rot. Bonds10

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

(3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[(4-phenylmethoxyphenyl)methyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 67882796) has the molecular formula C41H60O2 and a molecular weight of 584.93 g/mol. Its IUPAC name is (3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[(4-phenylmethoxyphenyl)methyl]-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(3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[(4-phenylmethoxyphenyl)methyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID67882796
Molecular FormulaC41H60O2
Molecular Weight584.93 g/mol
Exact Mass584.46
IUPAC Name(3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[(4-phenylmethoxyphenyl)methyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4[C@H](Cc5ccc(OCc6ccccc6)cc5)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C41H60O2/c1-28(2)10-9-11-29(3)35-20-21-36-33-18-19-37-34(39(42)23-25-41(37,5)38(33)22-24-40(35,36)4)26-30-14-16-32(17-15-30)43-27-31-12-7-6-8-13-31/h6-8,12-17,28-29,33-39,42H,9-11,18-27H2,1-5H3/t29-,33+,34+,35-,36+,37?,38+,39-,40-,41+/m1/s1
InChIKeyYEPKDYHCRNJWQI-VGUIJSDBSA-N
XLogP10.52
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.93
LogP ≤ 510.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[(4-phenylmethoxyphenyl)methyl]-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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Frequently Asked Questions

What is the IUPAC name of (3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[(4-phenylmethoxyphenyl)methyl]-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 (3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[(4-phenylmethoxyphenyl)methyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 67882796) is (3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[(4-phenylmethoxyphenyl)methyl]-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 (3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[(4-phenylmethoxyphenyl)methyl]-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 (3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[(4-phenylmethoxyphenyl)methyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4[C@H](Cc5ccc(OCc6ccccc6)cc5)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[(4-phenylmethoxyphenyl)methyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is YEPKDYHCRNJWQI-VGUIJSDBSA-N. The full InChI is InChI=1S/C41H60O2/c1-28(2)10-9-11-29(3)35-20-21-36-33-18-19-37-34(39(42)23-25-41(37,5)38(33)22-24-40(35,36)4)26-30-14-16-32(17-15-30)43-27-31-12-7-6-8-13-31/h6-8,12-17,28-29,33-39,42H,9-11,18-27H2,1-5H3/t29-,33+,34+,35-,36+,37?,38+,39-,40-,41+/m1/s1.
What are the key properties of (3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[(4-phenylmethoxyphenyl)methyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[(4-phenylmethoxyphenyl)methyl]-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 584.93 g/mol, XLogP of 10.52, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[(4-phenylmethoxyphenyl)methyl]-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 67882796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).