(8S,9R,10S,13R,14S,17R)-17-(5-hydroxypentan-2-yl)-1,2,10,13-tetramethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C26H40O2 — CID 145476874

IUPAC(8S,9R,10S,13R,14S,17R)-17-(5-hydroxypentan-2-yl)-1,2,10,13-tetramethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC1C(=O)C=C2C=C[C@@H]3[C@@H](CC[C@]4(C)[C@@H](C(C)CCCO)CC[C@@H]34)[C@]2(C)C1C
InChIInChI=1S/C26H40O2/c1-16(7-6-14-27)21-10-11-22-20-9-8-19-15-24(28)17(2)18(3)26(19,5)23(20)12-13-25(21,22)4/h8-9,15-18,20-23,27H,6-7,10-14H2,1-5H3/t16?,17?,18?,20-,21+,22-,23+,25+,26+/m0/s1
InChIKeyBOSMRXQVUJYVMA-DRBBHHIQSA-N
MW384.60 g/mol
LogP5.81
Rot. Bonds4

About (8S,9R,10S,13R,14S,17R)-17-(5-hydroxypentan-2-yl)-1,2,10,13-tetramethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(8S,9R,10S,13R,14S,17R)-17-(5-hydroxypentan-2-yl)-1,2,10,13-tetramethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 145476874) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is (8S,9R,10S,13R,14S,17R)-17-(5-hydroxypentan-2-yl)-1,2,10,13-tetramethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10S,13R,14S,17R)-17-(5-hydroxypentan-2-yl)-1,2,10,13-tetramethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID145476874
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Name(8S,9R,10S,13R,14S,17R)-17-(5-hydroxypentan-2-yl)-1,2,10,13-tetramethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC1C(=O)C=C2C=C[C@@H]3[C@@H](CC[C@]4(C)[C@@H](C(C)CCCO)CC[C@@H]34)[C@]2(C)C1C
InChIInChI=1S/C26H40O2/c1-16(7-6-14-27)21-10-11-22-20-9-8-19-15-24(28)17(2)18(3)26(19,5)23(20)12-13-25(21,22)4/h8-9,15-18,20-23,27H,6-7,10-14H2,1-5H3/t16?,17?,18?,20-,21+,22-,23+,25+,26+/m0/s1
InChIKeyBOSMRXQVUJYVMA-DRBBHHIQSA-N
XLogP5.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8S,9R,10S,13R,14S,17R)-17-(5-hydroxypentan-2-yl)-1,2,10,13-tetramethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(1S,2R,3R,5R,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CID 86738157
(4R)-4-[(5R,8R,9R,10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
CID 11868128
(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 13035007
(10R,13R,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162385960
(4R)-4-[(8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126969007
10,13-dimethyl-17-(5-oxohexan-2-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 58752733
(10R,13R,17R)-17-[(2S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 171976634
10,13-dimethyl-17-(6-methyl-5-oxoheptan-2-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59235655
(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentanamide
CID 169312726
methyl 4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 6428738
methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 15250907
(8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-1,2,10,13-tetramethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91055726

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13R,14S,17R)-17-(5-hydroxypentan-2-yl)-1,2,10,13-tetramethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10S,13R,14S,17R)-17-(5-hydroxypentan-2-yl)-1,2,10,13-tetramethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 145476874) is (8S,9R,10S,13R,14S,17R)-17-(5-hydroxypentan-2-yl)-1,2,10,13-tetramethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10S,13R,14S,17R)-17-(5-hydroxypentan-2-yl)-1,2,10,13-tetramethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10S,13R,14S,17R)-17-(5-hydroxypentan-2-yl)-1,2,10,13-tetramethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CC1C(=O)C=C2C=C[C@@H]3[C@@H](CC[C@]4(C)[C@@H](C(C)CCCO)CC[C@@H]34)[C@]2(C)C1C.
What is the InChIKey of (8S,9R,10S,13R,14S,17R)-17-(5-hydroxypentan-2-yl)-1,2,10,13-tetramethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is BOSMRXQVUJYVMA-DRBBHHIQSA-N. The full InChI is InChI=1S/C26H40O2/c1-16(7-6-14-27)21-10-11-22-20-9-8-19-15-24(28)17(2)18(3)26(19,5)23(20)12-13-25(21,22)4/h8-9,15-18,20-23,27H,6-7,10-14H2,1-5H3/t16?,17?,18?,20-,21+,22-,23+,25+,26+/m0/s1.
What are the key properties of (8S,9R,10S,13R,14S,17R)-17-(5-hydroxypentan-2-yl)-1,2,10,13-tetramethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(8S,9R,10S,13R,14S,17R)-17-(5-hydroxypentan-2-yl)-1,2,10,13-tetramethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 384.60 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13R,14S,17R)-17-(5-hydroxypentan-2-yl)-1,2,10,13-tetramethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 145476874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).