3-methoxy-7,13-dimethyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

C20H28O2 — CID 21492238

IUPAC3-methoxy-7,13-dimethyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCOC1=CCC2=C(C1)CC(C)C1C2CCC2(C)C(=O)CCC12
InChIInChI=1S/C20H28O2/c1-12-10-13-11-14(22-3)4-5-15(13)16-8-9-20(2)17(19(12)16)6-7-18(20)21/h4,12,16-17,19H,5-11H2,1-3H3
InChIKeyIPJVMXOAIRAKHC-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.66
Rot. Bonds1

About 3-methoxy-7,13-dimethyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

3-methoxy-7,13-dimethyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 21492238) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 3-methoxy-7,13-dimethyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name3-methoxy-7,13-dimethyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID21492238
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name3-methoxy-7,13-dimethyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCOC1=CCC2=C(C1)CC(C)C1C2CCC2(C)C(=O)CCC12
InChIInChI=1S/C20H28O2/c1-12-10-13-11-14(22-3)4-5-15(13)16-8-9-20(2)17(19(12)16)6-7-18(20)21/h4,12,16-17,19H,5-11H2,1-3H3
InChIKeyIPJVMXOAIRAKHC-UHFFFAOYSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8R,9S,13S,14S)-3-methoxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 22791425
3-methoxy-7,13-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 22316488
(7R,13S)-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70793162
(7R,9S,13S,14S)-3,3-dimethoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 154825461
(7R,13S)-3-(hydroxymethyl)-3-methoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 70665717
(8R,9S,13S,14S)-17-ethenylidene-3-methoxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene
CID 87442186
(7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 155521581
(8S,9S,13R,14S)-3-methoxy-13,16,16-trimethyl-4,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 154332393
(8R,9S,10R,13S,14S)-7,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 67854252
17-ethynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 21200349
17-but-1-ynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene
CID 22958113
(1R,2S,4S,6S,7S,10S)-6,14-dimethoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene
CID 15718555

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-7,13-dimethyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of 3-methoxy-7,13-dimethyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 21492238) is 3-methoxy-7,13-dimethyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for 3-methoxy-7,13-dimethyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for 3-methoxy-7,13-dimethyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is COC1=CCC2=C(C1)CC(C)C1C2CCC2(C)C(=O)CCC12.
What is the InChIKey of 3-methoxy-7,13-dimethyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is IPJVMXOAIRAKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-12-10-13-11-14(22-3)4-5-15(13)16-8-9-20(2)17(19(12)16)6-7-18(20)21/h4,12,16-17,19H,5-11H2,1-3H3.
What are the key properties of 3-methoxy-7,13-dimethyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
3-methoxy-7,13-dimethyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 300.44 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-7,13-dimethyl-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 21492238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).