(8S,9R,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one

C19H28O3 — CID 67460270

IUPAC(8S,9R,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)CC(O)(O)[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C19H28O3/c1-17-8-3-4-15(17)14-6-5-12-10-13(20)11-19(21,22)18(12,2)16(14)7-9-17/h10,14-16,21-22H,3-9,11H2,1-2H3/t14-,15-,16+,17-,18-/m0/s1
InChIKeyCGUMAHMKTDJRMN-JCECYMMASA-N
MW304.43 g/mol
LogP3.20
Rot. Bonds

About (8S,9R,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one

(8S,9R,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one (PubChem CID 67460270) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (8S,9R,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one
PubChem CID67460270
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(8S,9R,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)CC(O)(O)[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C19H28O3/c1-17-8-3-4-15(17)14-6-5-12-10-13(20)11-19(21,22)18(12,2)16(14)7-9-17/h10,14-16,21-22H,3-9,11H2,1-2H3/t14-,15-,16+,17-,18-/m0/s1
InChIKeyCGUMAHMKTDJRMN-JCECYMMASA-N
XLogP3.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (8S,9R,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9S,10R,13S,14S)-1,1,2-trihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one
CID 121452154
(8S,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-dione
CID 68913225
10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22921688
(10S,13S)-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane
CID 158949154
(8S,9S,10R,13S,14S)-2,2-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22797419
(8S,9R,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1-carboxylic acid
CID 57023741
acetaldehyde;10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethane
CID 142955300
(8S,9R,10R,13S,14S)-1-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid
CID 123691454
(8R,9S,10R,13R,14S)-13-hydroxy-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 151656457
(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonyl chloride
CID 57025590
[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 154731873
[(E)-(10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]urea
CID 6030056

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one (CID 67460270) is (8S,9R,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one is C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)CC(O)(O)[C@]3(C)[C@@H]1CC2.
What is the InChIKey of (8S,9R,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one?
The InChIKey is CGUMAHMKTDJRMN-JCECYMMASA-N. The full InChI is InChI=1S/C19H28O3/c1-17-8-3-4-15(17)14-6-5-12-10-13(20)11-19(21,22)18(12,2)16(14)7-9-17/h10,14-16,21-22H,3-9,11H2,1-2H3/t14-,15-,16+,17-,18-/m0/s1.
What are the key properties of (8S,9R,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one?
(8S,9R,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one has a molecular weight of 304.43 g/mol, XLogP of 3.20, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67460270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).