13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

C21H30O2 — CID 123882129

IUPAC13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESCCC12CCC3C(CC=C4C=C(OC)CCC43C)C1CCC2=O
InChIInChI=1S/C21H30O2/c1-4-21-12-10-17-16(18(21)7-8-19(21)22)6-5-14-13-15(23-3)9-11-20(14,17)2/h5,13,16-18H,4,6-12H2,1-3H3
InChIKeyFOBSFLIYXHDVHR-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.05
Rot. Bonds2

About 13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (PubChem CID 123882129) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
PubChem CID123882129
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESCCC12CCC3C(CC=C4C=C(OC)CCC43C)C1CCC2=O
InChIInChI=1S/C21H30O2/c1-4-21-12-10-17-16(18(21)7-8-19(21)22)6-5-14-13-15(23-3)9-11-20(14,17)2/h5,13,16-18H,4,6-12H2,1-3H3
InChIKeyFOBSFLIYXHDVHR-UHFFFAOYSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(8S,9S,10R,13R,14S,17S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 54044201
[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl acetate
CID 54123719
(10R,13S)-3-methoxy-10,13-dimethyl-15-(2-sulfanylpropan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 87498601
(8R,9S,10R,13S,14S)-17-ethynyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene
CID 57145288
(8S,9R,10R,13S,14S)-3-ethoxy-11-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 69264506
(8S,9S,10R,11S,13S)-3-ethoxy-11-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 70889173
[2-[(8R,9S,10S,13R,14S,17R)-17-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125034270
(10R,13S)-10,13-dimethyl-3-(methylamino)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 129209317
(8R,9S,10R,13S,14S)-16-ethenyl-3-ethoxy-16-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-one
CID 73212112
[(8R,9S,10R,13S,14S,15S)-3-ethoxy-10,13-dimethyl-17-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-15-yl] acetate
CID 68560180
(8R,9S,10R,13S,14S,16S,17R)-17-ethynyl-3-methoxy-10,13,16-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
CID 18604953
(10R,13R,17R)-3-methoxy-10,13-dimethyl-17-[(2S)-pent-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 54000996

Frequently Asked Questions

What is the IUPAC name of 13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of 13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (CID 123882129) is 13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for 13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for 13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is CCC12CCC3C(CC=C4C=C(OC)CCC43C)C1CCC2=O.
What is the InChIKey of 13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is FOBSFLIYXHDVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-4-21-12-10-17-16(18(21)7-8-19(21)22)6-5-14-13-15(23-3)9-11-20(14,17)2/h5,13,16-18H,4,6-12H2,1-3H3.
What are the key properties of 13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 314.47 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 123882129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).