(9R,10S,13S)-10,13-dimethyl-2,3,4,5,6,9,11,12-octahydro-1H-cyclopenta[a]phenanthrene-16,17-dione

C19H24O2 — CID 56924130

IUPAC(9R,10S,13S)-10,13-dimethyl-2,3,4,5,6,9,11,12-octahydro-1H-cyclopenta[a]phenanthrene-16,17-dione
SMILESC[C@]12CC[C@H]3C(=CCC4CCCC[C@@]43C)C1=CC(=O)C2=O
InChIInChI=1S/C19H24O2/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h7,11-12,14H,3-6,8-10H2,1-2H3/t12?,14-,18-,19-/m0/s1
InChIKeyOOHCFHQOGBUDII-ALMLVCHBSA-N
MW284.40 g/mol
LogP4.01
Rot. Bonds

About (9R,10S,13S)-10,13-dimethyl-2,3,4,5,6,9,11,12-octahydro-1H-cyclopenta[a]phenanthrene-16,17-dione

(9R,10S,13S)-10,13-dimethyl-2,3,4,5,6,9,11,12-octahydro-1H-cyclopenta[a]phenanthrene-16,17-dione (PubChem CID 56924130) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is (9R,10S,13S)-10,13-dimethyl-2,3,4,5,6,9,11,12-octahydro-1H-cyclopenta[a]phenanthrene-16,17-dione.

Molecular Properties

Compound Name(9R,10S,13S)-10,13-dimethyl-2,3,4,5,6,9,11,12-octahydro-1H-cyclopenta[a]phenanthrene-16,17-dione
PubChem CID56924130
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name(9R,10S,13S)-10,13-dimethyl-2,3,4,5,6,9,11,12-octahydro-1H-cyclopenta[a]phenanthrene-16,17-dione
SMILESC[C@]12CC[C@H]3C(=CCC4CCCC[C@@]43C)C1=CC(=O)C2=O
InChIInChI=1S/C19H24O2/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h7,11-12,14H,3-6,8-10H2,1-2H3/t12?,14-,18-,19-/m0/s1
InChIKeyOOHCFHQOGBUDII-ALMLVCHBSA-N
XLogP4.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 618366
(8S,9R,10S,13S)-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12-decahydrocyclopenta[a]phenanthrene-16,17-dione
CID 68670257
(8R,9S,10R,13S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene-16,17-dione
CID 66825378
3a-methyl-3-methylsulfanyl-1,4,5,6,7,7a-hexahydroindene
CID 144643263
(5S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
CID 22295001
(3aS,6aS)-6,6a-dimethyl-2,3,3a,4-tetrahydro-1H-pentalene
CID 101365491
(4R,7R)-7-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dimethyloct-5-enal
CID 140549126
(2R,3S,6R)-6-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-1-ol
CID 141300167
(9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 56611434
(9R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12-decahydrocyclopenta[a]phenanthren-17-one;2-methylprop-2-ene-1,1-diol
CID 161157791
(3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene
CID 71361825
(1-methylcyclopentyl)cyclohexane
CID 13217819

Frequently Asked Questions

What is the IUPAC name of (9R,10S,13S)-10,13-dimethyl-2,3,4,5,6,9,11,12-octahydro-1H-cyclopenta[a]phenanthrene-16,17-dione?
The IUPAC name of (9R,10S,13S)-10,13-dimethyl-2,3,4,5,6,9,11,12-octahydro-1H-cyclopenta[a]phenanthrene-16,17-dione (CID 56924130) is (9R,10S,13S)-10,13-dimethyl-2,3,4,5,6,9,11,12-octahydro-1H-cyclopenta[a]phenanthrene-16,17-dione.
What is the SMILES notation for (9R,10S,13S)-10,13-dimethyl-2,3,4,5,6,9,11,12-octahydro-1H-cyclopenta[a]phenanthrene-16,17-dione?
The canonical SMILES for (9R,10S,13S)-10,13-dimethyl-2,3,4,5,6,9,11,12-octahydro-1H-cyclopenta[a]phenanthrene-16,17-dione is C[C@]12CC[C@H]3C(=CCC4CCCC[C@@]43C)C1=CC(=O)C2=O.
What is the InChIKey of (9R,10S,13S)-10,13-dimethyl-2,3,4,5,6,9,11,12-octahydro-1H-cyclopenta[a]phenanthrene-16,17-dione?
The InChIKey is OOHCFHQOGBUDII-ALMLVCHBSA-N. The full InChI is InChI=1S/C19H24O2/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h7,11-12,14H,3-6,8-10H2,1-2H3/t12?,14-,18-,19-/m0/s1.
What are the key properties of (9R,10S,13S)-10,13-dimethyl-2,3,4,5,6,9,11,12-octahydro-1H-cyclopenta[a]phenanthrene-16,17-dione?
(9R,10S,13S)-10,13-dimethyl-2,3,4,5,6,9,11,12-octahydro-1H-cyclopenta[a]phenanthrene-16,17-dione has a molecular weight of 284.40 g/mol, XLogP of 4.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10S,13S)-10,13-dimethyl-2,3,4,5,6,9,11,12-octahydro-1H-cyclopenta[a]phenanthrene-16,17-dione is sourced from PubChem (CID 56924130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).