16-hydroxy-5,13-dimethyl-1,2,4,6,7,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C19H28O2 — CID 156857151

IUPAC16-hydroxy-5,13-dimethyl-1,2,4,6,7,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC12CCC3C(=C1CC(O)C2)CCC1(C)CC(=O)CCC31
InChIInChI=1S/C19H28O2/c1-18-7-6-15-14(16(18)4-3-12(20)10-18)5-8-19(2)11-13(21)9-17(15)19/h13-14,16,21H,3-11H2,1-2H3
InChIKeyYLSDDRCTKFCFOH-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.02
Rot. Bonds

About 16-hydroxy-5,13-dimethyl-1,2,4,6,7,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

16-hydroxy-5,13-dimethyl-1,2,4,6,7,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 156857151) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 16-hydroxy-5,13-dimethyl-1,2,4,6,7,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name16-hydroxy-5,13-dimethyl-1,2,4,6,7,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID156857151
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name16-hydroxy-5,13-dimethyl-1,2,4,6,7,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC12CCC3C(=C1CC(O)C2)CCC1(C)CC(=O)CCC31
InChIInChI=1S/C19H28O2/c1-18-7-6-15-14(16(18)4-3-12(20)10-18)5-8-19(2)11-13(21)9-17(15)19/h13-14,16,21H,3-11H2,1-2H3
InChIKeyYLSDDRCTKFCFOH-UHFFFAOYSA-N
XLogP4.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 16-hydroxy-5,13-dimethyl-1,2,4,6,7,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

5a,11a-dimethyl-2-(4-methylphenyl)sulfinyl-3,4,5,6,8,9,9a,9b,10,11-decahydro-1H-naphtho[2,1-e]isoindol-7-one
CID 166131813
8-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-one
CID 21028950
(5R,10R,13R,14R)-5,13-dimethyl-2,4,6,7,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 11869195
(5R,10S,13S,14R)-5,13-dimethyl-2,4,6,7,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 124910219
17-(hydroxymethyl)-2,10,17-trimethyl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163179103
(5R,8S,9R,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,7-dione
CID 125028212
(5R,8R,9S,10R,13S,14S,17S)-17-acetyl-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 100933268
(5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,7-dione
CID 99573254
3-cyclohexyl-3-methylcyclopentan-1-one
CID 116538592
(4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-4a,5,6,7,9,10,10a,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-8-one
CID 134877479
3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-one
CID 123980199
(3aS,5aS,6aS,8R,10aR,11aS,11bR)-8-hydroxy-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-2-one
CID 90410403

Frequently Asked Questions

What is the IUPAC name of 16-hydroxy-5,13-dimethyl-1,2,4,6,7,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 16-hydroxy-5,13-dimethyl-1,2,4,6,7,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 156857151) is 16-hydroxy-5,13-dimethyl-1,2,4,6,7,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 16-hydroxy-5,13-dimethyl-1,2,4,6,7,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 16-hydroxy-5,13-dimethyl-1,2,4,6,7,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC12CCC3C(=C1CC(O)C2)CCC1(C)CC(=O)CCC31.
What is the InChIKey of 16-hydroxy-5,13-dimethyl-1,2,4,6,7,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is YLSDDRCTKFCFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-18-7-6-15-14(16(18)4-3-12(20)10-18)5-8-19(2)11-13(21)9-17(15)19/h13-14,16,21H,3-11H2,1-2H3.
What are the key properties of 16-hydroxy-5,13-dimethyl-1,2,4,6,7,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
16-hydroxy-5,13-dimethyl-1,2,4,6,7,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 288.43 g/mol, XLogP of 4.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxy-5,13-dimethyl-1,2,4,6,7,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 156857151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).