3-hydroxy-5,10,13-trimethyl-2,3,4,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

C20H30O2 — CID 163026270

IUPAC3-hydroxy-5,10,13-trimethyl-2,3,4,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCC12CC=C3C(CCC4(C)CC(O)CCC34C)C1CCC2=O
InChIInChI=1S/C20H30O2/c1-18-9-7-14-15-4-5-17(22)19(15,2)10-8-16(14)20(18,3)11-6-13(21)12-18/h8,13-15,21H,4-7,9-12H2,1-3H3
InChIKeyUXAIJDRRMCKVHA-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.27
Rot. Bonds

About 3-hydroxy-5,10,13-trimethyl-2,3,4,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

3-hydroxy-5,10,13-trimethyl-2,3,4,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 163026270) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 3-hydroxy-5,10,13-trimethyl-2,3,4,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name3-hydroxy-5,10,13-trimethyl-2,3,4,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID163026270
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name3-hydroxy-5,10,13-trimethyl-2,3,4,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCC12CC=C3C(CCC4(C)CC(O)CCC34C)C1CCC2=O
InChIInChI=1S/C20H30O2/c1-18-9-7-14-15-4-5-17(22)19(15,2)10-8-16(14)20(18,3)11-6-13(21)12-18/h8,13-15,21H,4-7,9-12H2,1-3H3
InChIKeyUXAIJDRRMCKVHA-UHFFFAOYSA-N
XLogP4.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-hydroxy-5,10,13-trimethyl-2,3,4,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-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

(3R,5R,8S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(3R,5R,8S,10S,13S,14S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 159593866
(5S,8S,10S,13R,14R)-5-amino-10,13-dimethyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11943868
(8S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 66657091
(1'R,5'S,9'S,10'S,13'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 87393646
(10S,13S)-10,13-dimethyl-4-sulfanylidene-1,2,5,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 91928731
(3S,5R,8S,10S,13S,14S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 146523154
ethane;(1'R,13'R)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 145160695
(5S,8S,10S,13S,14S)-10,13-dimethyl-3,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-2,17-dione
CID 134933776
5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13340395
(1'R,5'S,9'S,10'S,13'S)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13340396
(1'S,5'S,9'S,10'S,13'R)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13340397
(8'S,10'S,13'S,14'S)-10'-hydroxy-4,13'-dimethylspiro[1,3-dioxetane-2,3'-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 90990001

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,10,13-trimethyl-2,3,4,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of 3-hydroxy-5,10,13-trimethyl-2,3,4,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 163026270) is 3-hydroxy-5,10,13-trimethyl-2,3,4,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for 3-hydroxy-5,10,13-trimethyl-2,3,4,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for 3-hydroxy-5,10,13-trimethyl-2,3,4,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is CC12CC=C3C(CCC4(C)CC(O)CCC34C)C1CCC2=O.
What is the InChIKey of 3-hydroxy-5,10,13-trimethyl-2,3,4,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is UXAIJDRRMCKVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-18-9-7-14-15-4-5-17(22)19(15,2)10-8-16(14)20(18,3)11-6-13(21)12-18/h8,13-15,21H,4-7,9-12H2,1-3H3.
What are the key properties of 3-hydroxy-5,10,13-trimethyl-2,3,4,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
3-hydroxy-5,10,13-trimethyl-2,3,4,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 302.46 g/mol, XLogP of 4.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,10,13-trimethyl-2,3,4,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 163026270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).