17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C27H38O2 — CID 2751561

IUPAC17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC12CCC(=O)CC1CCC1C2CCC2(C)C1CCC2(O)CCc1ccccc1
InChIInChI=1S/C27H38O2/c1-25-14-11-21(28)18-20(25)8-9-22-23(25)12-15-26(2)24(22)13-17-27(26,29)16-10-19-6-4-3-5-7-19/h3-7,20,22-24,29H,8-18H2,1-2H3
InChIKeyPIEILCDIERUIOS-UHFFFAOYSA-N
MW394.60 g/mol
LogP5.96
Rot. Bonds3

About 17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 2751561) has the molecular formula C27H38O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is 17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID2751561
Molecular FormulaC27H38O2
Molecular Weight394.60 g/mol
Exact Mass394.29
IUPAC Name17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC12CCC(=O)CC1CCC1C2CCC2(C)C1CCC2(O)CCc1ccccc1
InChIInChI=1S/C27H38O2/c1-25-14-11-21(28)18-20(25)8-9-22-23(25)12-15-26(2)24(22)13-17-27(26,29)16-10-19-6-4-3-5-7-19/h3-7,20,22-24,29H,8-18H2,1-2H3
InChIKeyPIEILCDIERUIOS-UHFFFAOYSA-N
XLogP5.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,5R,8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162813555
(9S,10S,13S,14S)-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 126500825
3-[(5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl propanoate
CID 13132651
(8R,9R,10S,13S,14S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 87315879
17-ethynyl-17-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 4555496
(5R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54439846
(8R,9R,10R,13S,14S)-17-benzyl-17-hydroxy-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4-dione
CID 90720449
(5R,8R,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 163069794
(5S,8R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 163069795
(8R,9R,10S,13S,14S)-17-[(Z)-2-bromoethenyl]-17-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 88617031
[(5S,8R,9R,10S,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11875947
(10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 540888

Frequently Asked Questions

What is the IUPAC name of 17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of 17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 2751561) is 17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for 17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is CC12CCC(=O)CC1CCC1C2CCC2(C)C1CCC2(O)CCc1ccccc1.
What is the InChIKey of 17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is PIEILCDIERUIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O2/c1-25-14-11-21(28)18-20(25)8-9-22-23(25)12-15-26(2)24(22)13-17-27(26,29)16-10-19-6-4-3-5-7-19/h3-7,20,22-24,29H,8-18H2,1-2H3.
What are the key properties of 17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 394.60 g/mol, XLogP of 5.96, 3 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-17-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 2751561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).