(10R,13S)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one

C21H26O — CID 54243267

IUPAC(10R,13S)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
SMILESC=CC1=CCC2C3CC=C4CC(=O)C=C[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C21H26O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h4-6,9,11,17-19H,1,7-8,10,12-13H2,2-3H3/t17?,18?,19?,20-,21+/m1/s1
InChIKeyQRMKTAQKKSZUQC-FVFODTBWSA-N
MW294.44 g/mol
LogP5.02
Rot. Bonds1

About (10R,13S)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one

(10R,13S)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 54243267) has the molecular formula C21H26O and a molecular weight of 294.44 g/mol. Its IUPAC name is (10R,13S)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(10R,13S)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID54243267
Molecular FormulaC21H26O
Molecular Weight294.44 g/mol
Exact Mass294.20
IUPAC Name(10R,13S)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
SMILESC=CC1=CCC2C3CC=C4CC(=O)C=C[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C21H26O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h4-6,9,11,17-19H,1,7-8,10,12-13H2,2-3H3/t17?,18?,19?,20-,21+/m1/s1
InChIKeyQRMKTAQKKSZUQC-FVFODTBWSA-N
XLogP5.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.44
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (10R,13S)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162861529
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154094344
(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene]-3'-one
CID 66920209
(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one
CID 54011091
17-ethenyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 20713803
(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 164578012
(5R,10S,13S)-17-ethenyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54496651
(10R,13S)-3,3-diamino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol
CID 173127734
(8R,9R,10R,13S,14S)-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66709180
(9S,10R,11S,13S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one
CID 90783192
17-acetyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 90949496
[(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11198244

Frequently Asked Questions

What is the IUPAC name of (10R,13S)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (10R,13S)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one (CID 54243267) is (10R,13S)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (10R,13S)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (10R,13S)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one is C=CC1=CCC2C3CC=C4CC(=O)C=C[C@]4(C)C3CC[C@]12C.
What is the InChIKey of (10R,13S)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is QRMKTAQKKSZUQC-FVFODTBWSA-N. The full InChI is InChI=1S/C21H26O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h4-6,9,11,17-19H,1,7-8,10,12-13H2,2-3H3/t17?,18?,19?,20-,21+/m1/s1.
What are the key properties of (10R,13S)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one?
(10R,13S)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 294.44 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 54243267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).