(8R,9S,10R,13S,14S)-13-methyl-4,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

C18H22O2 — CID 56974689

IUPAC(8R,9S,10R,13S,14S)-13-methyl-4,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)C=C[C@@H]43)[C@@H]1CCC2=O
InChIInChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-3,5,13-16H,4,6-10H2,1H3/t13-,14+,15+,16-,18-/m0/s1
InChIKeyWLANBADNNBNASE-QXUSFIETSA-N
MW270.37 g/mol
LogP3.47
Rot. Bonds

About (8R,9S,10R,13S,14S)-13-methyl-4,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-13-methyl-4,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 56974689) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-13-methyl-4,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-13-methyl-4,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID56974689
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(8R,9S,10R,13S,14S)-13-methyl-4,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)C=C[C@@H]43)[C@@H]1CCC2=O
InChIInChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-3,5,13-16H,4,6-10H2,1H3/t13-,14+,15+,16-,18-/m0/s1
InChIKeyWLANBADNNBNASE-QXUSFIETSA-N
XLogP3.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S)-13-methyl-4,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,13S)-3-hydroxy-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 53477056
(1S,5S,13R)-5-methyltetracyclo[11.4.1.02,10.05,9]octadec-16-ene-6,15-dione
CID 11673656
[(3S,8R,9S,13S,14S)-13-methyl-17-oxo-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10860061
(10R,13S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 11076511
[(8R,13S)-13-methyl-17-oxo-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate
CID 143192991
(3S,5R,8R,9S,10R,13S,14S)-3-hydroxy-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-3H-cyclopenta[a]phenanthren-17-one
CID 169441820
(5R,8R,9R,10S,13S,14S)-13-methyl-2,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 155350146
(8R,9R,10R,13S,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 6545378
(8S,9R,10S,13R,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 7213685
(3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1,7-dione
CID 10063447
3,4-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 18978539
(8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 101261732

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-13-methyl-4,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-13-methyl-4,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (CID 56974689) is (8R,9S,10R,13S,14S)-13-methyl-4,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-13-methyl-4,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-13-methyl-4,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)C=C[C@@H]43)[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,10R,13S,14S)-13-methyl-4,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is WLANBADNNBNASE-QXUSFIETSA-N. The full InChI is InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-3,5,13-16H,4,6-10H2,1H3/t13-,14+,15+,16-,18-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-13-methyl-4,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-13-methyl-4,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 270.37 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-13-methyl-4,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 56974689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).