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

C19H28O2 — CID 67830284

IUPAC(9S,10S,13S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@@H]3C(=C1CCC2O)CCC1CC(=O)CC[C@@]13C
InChIInChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,16-17,21H,3-11H2,1-2H3/t12?,16-,17?,18+,19+/m1/s1
InChIKeyHBODDYXPCRGMPA-LETWJEQVSA-N
MW288.43 g/mol
LogP4.02
Rot. Bonds

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

(9S,10S,13S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 67830284) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (9S,10S,13S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(9S,10S,13S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID67830284
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(9S,10S,13S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@@H]3C(=C1CCC2O)CCC1CC(=O)CC[C@@]13C
InChIInChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,16-17,21H,3-11H2,1-2H3/t12?,16-,17?,18+,19+/m1/s1
InChIKeyHBODDYXPCRGMPA-LETWJEQVSA-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 (9S,10S,13S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(9R,10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57066138
3-[(9R,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 146262727
(5R,9R,10S,13S)-10,13-dimethyl-2,4,5,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 169433593
(17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 101287844
(4aS,4bR,6aR,12aS)-4a,6a,8-trimethyl-3,4,4b,5,6,7,10,11,12,12a-decahydro-1H-chrysen-2-one
CID 10756529
(5S,10R,13S,14S)-10-methyl-1,2,4,5,6,7,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11868053
(5S,10S,13R,14S)-10-methyl-1,2,4,5,6,7,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11868052
(9S,10S,13S)-17-hydroxy-10,13-dimethyl-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67926890
(5R,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11868195
(3S,5S)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 6431163
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281

Frequently Asked Questions

What is the IUPAC name of (9S,10S,13S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (9S,10S,13S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 67830284) is (9S,10S,13S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (9S,10S,13S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (9S,10S,13S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@]12CC[C@@H]3C(=C1CCC2O)CCC1CC(=O)CC[C@@]13C.
What is the InChIKey of (9S,10S,13S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is HBODDYXPCRGMPA-LETWJEQVSA-N. The full InChI is InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,16-17,21H,3-11H2,1-2H3/t12?,16-,17?,18+,19+/m1/s1.
What are the key properties of (9S,10S,13S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(9S,10S,13S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-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 (9S,10S,13S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67830284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).