17-hydroxy-10,13-dimethyl-6-phenyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C25H32O2 — CID 77405780

IUPAC17-hydroxy-10,13-dimethyl-6-phenyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC12CCC(=O)C=C1C(c1ccccc1)CC1C2CCC2(C)C(O)CCC12
InChIInChI=1S/C25H32O2/c1-24-12-10-17(26)14-22(24)18(16-6-4-3-5-7-16)15-19-20-8-9-23(27)25(20,2)13-11-21(19)24/h3-7,14,18-21,23,27H,8-13,15H2,1-2H3
InChIKeyQUOVYSIRPQCDMH-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.27
Rot. Bonds1

About 17-hydroxy-10,13-dimethyl-6-phenyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

17-hydroxy-10,13-dimethyl-6-phenyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 77405780) has the molecular formula C25H32O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is 17-hydroxy-10,13-dimethyl-6-phenyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name17-hydroxy-10,13-dimethyl-6-phenyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID77405780
Molecular FormulaC25H32O2
Molecular Weight364.53 g/mol
Exact Mass364.24
IUPAC Name17-hydroxy-10,13-dimethyl-6-phenyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC12CCC(=O)C=C1C(c1ccccc1)CC1C2CCC2(C)C(O)CCC12
InChIInChI=1S/C25H32O2/c1-24-12-10-17(26)14-22(24)18(16-6-4-3-5-7-16)15-19-20-8-9-23(27)25(20,2)13-11-21(19)24/h3-7,14,18-21,23,27H,8-13,15H2,1-2H3
InChIKeyQUOVYSIRPQCDMH-UHFFFAOYSA-N
XLogP5.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(6R,9S,10R,13S,14S,17S)-6,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 76973615
(8R,9S,10R,13S,14S,17S)-6-ethyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 171351009
(6R,8R,9S,10R,13S,14S)-6-(4-hydroxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 46939058
(6S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70583871
(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 638016
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6013
(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7985137
(8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162931702
(9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 135012819
(17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432567
(8R,9S,10S,13R,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 40785050
(10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane
CID 143378704

Frequently Asked Questions

What is the IUPAC name of 17-hydroxy-10,13-dimethyl-6-phenyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 17-hydroxy-10,13-dimethyl-6-phenyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 77405780) is 17-hydroxy-10,13-dimethyl-6-phenyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 17-hydroxy-10,13-dimethyl-6-phenyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 17-hydroxy-10,13-dimethyl-6-phenyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC12CCC(=O)C=C1C(c1ccccc1)CC1C2CCC2(C)C(O)CCC12.
What is the InChIKey of 17-hydroxy-10,13-dimethyl-6-phenyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is QUOVYSIRPQCDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O2/c1-24-12-10-17(26)14-22(24)18(16-6-4-3-5-7-16)15-19-20-8-9-23(27)25(20,2)13-11-21(19)24/h3-7,14,18-21,23,27H,8-13,15H2,1-2H3.
What are the key properties of 17-hydroxy-10,13-dimethyl-6-phenyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
17-hydroxy-10,13-dimethyl-6-phenyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 364.53 g/mol, XLogP of 5.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-hydroxy-10,13-dimethyl-6-phenyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 77405780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).