10,17-dihydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

C18H22O3 — CID 18436641

IUPAC10,17-dihydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC12CC=C3C(CCC4=CC(=O)C=CC43O)C1CCC2O
InChIInChI=1S/C18H22O3/c1-17-8-7-15-13(14(17)4-5-16(17)20)3-2-11-10-12(19)6-9-18(11,15)21/h6-7,9-10,13-14,16,20-21H,2-5,8H2,1H3
InChIKeyRJBYIFYFIUPUFI-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.30
Rot. Bonds

About 10,17-dihydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

10,17-dihydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 18436641) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 10,17-dihydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name10,17-dihydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID18436641
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name10,17-dihydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC12CC=C3C(CCC4=CC(=O)C=CC43O)C1CCC2O
InChIInChI=1S/C18H22O3/c1-17-8-7-15-13(14(17)4-5-16(17)20)3-2-11-10-12(19)6-9-18(11,15)21/h6-7,9-10,13-14,16,20-21H,2-5,8H2,1H3
InChIKeyRJBYIFYFIUPUFI-UHFFFAOYSA-N
XLogP2.30
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 10,17-dihydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

3-hydroxy-3a,6,6-trimethyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-7-one
CID 71450978
2-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 22790502
(3S,8S,10S,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 102243261
(10R,13S,14S,17S)-17-hydroxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 11441305
2-[(8S,10S,13R,14S,17R)-17-hydroxy-10-methyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-13-yl]acetonitrile
CID 141429216
(8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-prop-1-ynyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 139635641
(8S,10S,13S,14S,17S)-17-(2-hydroxypropanoyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 140995342
2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]propanamide
CID 18598148
(8S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;but-2-enedioic acid
CID 67664147
(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
CID 174373926
(8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 67741661
(8S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-16-methylidene-7,8,12,14,15,17-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22809882

Frequently Asked Questions

What is the IUPAC name of 10,17-dihydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 10,17-dihydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (CID 18436641) is 10,17-dihydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 10,17-dihydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 10,17-dihydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is CC12CC=C3C(CCC4=CC(=O)C=CC43O)C1CCC2O.
What is the InChIKey of 10,17-dihydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is RJBYIFYFIUPUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-17-8-7-15-13(14(17)4-5-16(17)20)3-2-11-10-12(19)6-9-18(11,15)21/h6-7,9-10,13-14,16,20-21H,2-5,8H2,1H3.
What are the key properties of 10,17-dihydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one?
10,17-dihydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 286.37 g/mol, XLogP of 2.30, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,17-dihydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 18436641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).