(2S,5S,8S,9S,10R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

C24H40O2 — CID 163262019

IUPAC(2S,5S,8S,9S,10R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILESCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H40O2/c1-5-6-15(2)18-9-10-19-17-13-22(26)21-8-7-16(25)14-24(21,4)20(17)11-12-23(18,19)3/h15-21,25H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,23-,24-/m1/s1
InChIKeyCFXJCMBMAJXDTD-SLUYLNJQSA-N
MW360.58 g/mol
LogP5.62
Rot. Bonds3

About (2S,5S,8S,9S,10R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

(2S,5S,8S,9S,10R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (PubChem CID 163262019) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is (2S,5S,8S,9S,10R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(2S,5S,8S,9S,10R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
PubChem CID163262019
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Name(2S,5S,8S,9S,10R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILESCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H40O2/c1-5-6-15(2)18-9-10-19-17-13-22(26)21-8-7-16(25)14-24(21,4)20(17)11-12-23(18,19)3/h15-21,25H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,23-,24-/m1/s1
InChIKeyCFXJCMBMAJXDTD-SLUYLNJQSA-N
XLogP5.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,5S,8S,9S,10R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one with MolForge

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Related Compounds

(2S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-2-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 170333985
(2R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 102510706
(2R,3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 170333680
(2R,3S,5S,8S,9S,10R,13R,14S,17R)-17-(6,6-dimethylheptan-2-yl)-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 170333948
(10R,13R)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 134877976
(3S,10R,13R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 59244196
(3R,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 12526642
(3R,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R,4S)-4-methylhexan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 170520155
17-(5,6-dimethylheptan-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 73229505
(3S,5S,8R,9R,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 11881059
(3R,5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 163262070
(5S,10R,13S)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 16758021

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,9S,10R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of (2S,5S,8S,9S,10R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (CID 163262019) is (2S,5S,8S,9S,10R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (2S,5S,8S,9S,10R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for (2S,5S,8S,9S,10R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (2S,5S,8S,9S,10R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is CFXJCMBMAJXDTD-SLUYLNJQSA-N. The full InChI is InChI=1S/C24H40O2/c1-5-6-15(2)18-9-10-19-17-13-22(26)21-8-7-16(25)14-24(21,4)20(17)11-12-23(18,19)3/h15-21,25H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,23-,24-/m1/s1.
What are the key properties of (2S,5S,8S,9S,10R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
(2S,5S,8S,9S,10R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 360.58 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,9S,10R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 163262019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).