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

C19H26O — CID 57269266

IUPAC(8R,9S,10R,13R,14S)-7,13-dimethyl-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@]3(C)CC=C[C@H]3[C@H]12
InChIInChI=1S/C19H26O/c1-12-10-13-11-14(20)5-6-15(13)16-7-9-19(2)8-3-4-17(19)18(12)16/h3-4,11-12,15-18H,5-10H2,1-2H3/t12?,15-,16+,17-,18+,19-/m0/s1
InChIKeyRNDYTXHXTMGJGL-VCYKWCIDSA-N
MW270.42 g/mol
LogP4.54
Rot. Bonds

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

(8R,9S,10R,13R,14S)-7,13-dimethyl-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 57269266) has the molecular formula C19H26O and a molecular weight of 270.42 g/mol. Its IUPAC name is (8R,9S,10R,13R,14S)-7,13-dimethyl-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13R,14S)-7,13-dimethyl-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID57269266
Molecular FormulaC19H26O
Molecular Weight270.42 g/mol
Exact Mass270.20
IUPAC Name(8R,9S,10R,13R,14S)-7,13-dimethyl-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@]3(C)CC=C[C@H]3[C@H]12
InChIInChI=1S/C19H26O/c1-12-10-13-11-14(20)5-6-15(13)16-7-9-19(2)8-3-4-17(19)18(12)16/h3-4,11-12,15-18H,5-10H2,1-2H3/t12?,15-,16+,17-,18+,19-/m0/s1
InChIKeyRNDYTXHXTMGJGL-VCYKWCIDSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

(4aR,4bS,6aS,7S,10aS,10bR)-7-hydroxy-6a,7-dimethyl-4,4a,4b,5,6,8,10a,10b,11,12-decahydro-3H-chrysen-2-one
CID 11150749
(7R,8S,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124918258
[(7R,9S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22534
13-methyl-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,16-dione
CID 162978922
(7R,8R,9S,10R,13S,14S)-13-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 162045536
(7R,8R,9S,10R,13S,14S,17S)-17-azido-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 164781690
(Z)-3-[(7S,8R,9S,10R,13S,14S,17R)-17-hydroxy-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enoic acid
CID 66868309
(7R,8R,9S,10R,13S,14R,17S)-7,13-dimethyl-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70168939
(1R,7R,10R,11R)-7,18-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one
CID 70147149
(2S,7'S,11'R)-7',18'-dimethylspiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 70801922
[(7R,8R,9S,10R,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 101235228
(4aR,4bS,6aS,7S,10aS,10bR)-7-hydroxy-6a-methyl-3,4,4a,4b,5,6,7,8,10a,10b,11,12-dodecahydrochrysen-2-one
CID 11437646

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13R,14S)-7,13-dimethyl-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13R,14S)-7,13-dimethyl-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 57269266) is (8R,9S,10R,13R,14S)-7,13-dimethyl-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13R,14S)-7,13-dimethyl-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13R,14S)-7,13-dimethyl-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@]3(C)CC=C[C@H]3[C@H]12.
What is the InChIKey of (8R,9S,10R,13R,14S)-7,13-dimethyl-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is RNDYTXHXTMGJGL-VCYKWCIDSA-N. The full InChI is InChI=1S/C19H26O/c1-12-10-13-11-14(20)5-6-15(13)16-7-9-19(2)8-3-4-17(19)18(12)16/h3-4,11-12,15-18H,5-10H2,1-2H3/t12?,15-,16+,17-,18+,19-/m0/s1.
What are the key properties of (8R,9S,10R,13R,14S)-7,13-dimethyl-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13R,14S)-7,13-dimethyl-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 270.42 g/mol, XLogP of 4.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13R,14S)-7,13-dimethyl-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57269266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).