3,13-dimethyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene;methane

C23H38 — CID 142945041

IUPAC3,13-dimethyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene;methane
SMILESC.C.C.C=C1CCC2C3CCc4cc(C)ccc4C3CCC12C
InChIInChI=1S/C20H26.3CH4/c1-13-4-7-16-15(12-13)6-8-18-17(16)10-11-20(3)14(2)5-9-19(18)20;;;/h4,7,12,17-19H,2,5-6,8-11H2,1,3H3;3*1H4
InChIKeyPFXPCJADTLOWPW-UHFFFAOYSA-N
MW314.56 g/mol
LogP7.32
Rot. Bonds

About 3,13-dimethyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene;methane

3,13-dimethyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene;methane (PubChem CID 142945041) has the molecular formula C23H38 and a molecular weight of 314.56 g/mol. Its IUPAC name is 3,13-dimethyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene;methane.

Molecular Properties

Compound Name3,13-dimethyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene;methane
PubChem CID142945041
Molecular FormulaC23H38
Molecular Weight314.56 g/mol
Exact Mass314.30
IUPAC Name3,13-dimethyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene;methane
SMILESC.C.C.C=C1CCC2C3CCc4cc(C)ccc4C3CCC12C
InChIInChI=1S/C20H26.3CH4/c1-13-4-7-16-15(12-13)6-8-18-17(16)10-11-20(3)14(2)5-9-19(18)20;;;/h4,7,12,17-19H,2,5-6,8-11H2,1,3H3;3*1H4
InChIKeyPFXPCJADTLOWPW-UHFFFAOYSA-N
XLogP7.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.56
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,13-dimethyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene;methane with MolForge

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Related Compounds

N-[(13S)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 91527693
2-[(8S,9S,13S,14S)-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 140980442
N-(13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)formamide
CID 143023125
(8R,9S,13S,14S)-3-(dideuteriomethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 166444892
13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol
CID 18315266
(8S,9S,13S,14S)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11873009
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl](211At)astatine-211
CID 166025844
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
[(17S)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 144967019
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
(8R,9R,13S,14S,17Z)-17-hydrazinylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11893684
1,2,7-trimethyl-2-(3-methylbutan-2-yl)-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene
CID 142839005

Frequently Asked Questions

What is the IUPAC name of 3,13-dimethyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene;methane?
The IUPAC name of 3,13-dimethyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene;methane (CID 142945041) is 3,13-dimethyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene;methane.
What is the SMILES notation for 3,13-dimethyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene;methane?
The canonical SMILES for 3,13-dimethyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene;methane is C.C.C.C=C1CCC2C3CCc4cc(C)ccc4C3CCC12C.
What is the InChIKey of 3,13-dimethyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene;methane?
The InChIKey is PFXPCJADTLOWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26.3CH4/c1-13-4-7-16-15(12-13)6-8-18-17(16)10-11-20(3)14(2)5-9-19(18)20;;;/h4,7,12,17-19H,2,5-6,8-11H2,1,3H3;3*1H4.
What are the key properties of 3,13-dimethyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene;methane?
3,13-dimethyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene;methane has a molecular weight of 314.56 g/mol, XLogP of 7.32, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13-dimethyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene;methane is sourced from PubChem (CID 142945041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).