13-ethyl-17-hydroxy-10,17-dimethyl-11-methylidene-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C22H32O2 — CID 90869966

IUPAC13-ethyl-17-hydroxy-10,17-dimethyl-11-methylidene-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC=C1CC2(CC)C(CCC2(C)O)C2CCC3=CC(=O)CCC3(C)C12
InChIInChI=1S/C22H32O2/c1-5-22-13-14(2)19-17(18(22)9-11-21(22,4)24)7-6-15-12-16(23)8-10-20(15,19)3/h12,17-19,24H,2,5-11,13H2,1,3-4H3
InChIKeyCDORKJWOTLYSIN-UHFFFAOYSA-N
MW328.50 g/mol
LogP4.83
Rot. Bonds1

About 13-ethyl-17-hydroxy-10,17-dimethyl-11-methylidene-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

13-ethyl-17-hydroxy-10,17-dimethyl-11-methylidene-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 90869966) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 13-ethyl-17-hydroxy-10,17-dimethyl-11-methylidene-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name13-ethyl-17-hydroxy-10,17-dimethyl-11-methylidene-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID90869966
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name13-ethyl-17-hydroxy-10,17-dimethyl-11-methylidene-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC=C1CC2(CC)C(CCC2(C)O)C2CCC3=CC(=O)CCC3(C)C12
InChIInChI=1S/C22H32O2/c1-5-22-13-14(2)19-17(18(22)9-11-21(22,4)24)7-6-15-12-16(23)8-10-20(15,19)3/h12,17-19,24H,2,5-11,13H2,1,3-4H3
InChIKeyCDORKJWOTLYSIN-UHFFFAOYSA-N
XLogP4.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
ethene;(17S)-13-ethyl-17-hydroxy-17-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 142561507
(8S,9R,10R,11S,13R,14S,17S)-11-(chloromethyl)-17-hydroxy-13-(iodomethyl)-10,17-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67899072
(11S,17S)-11,17-dihydroxy-10,11,13,17-tetramethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 138501891
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-17-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125027786
(8S,9S,10S,13R,14R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 6603771
(17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 3011526
(8R,9R,10R,13S,14R,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 124714546
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 162944268
(8S,9S,10R,13S,14S,17S)-13,17-diethyl-17-hydroxy-11-methylidene-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 69277877
(8S,9S,10R,13S,14S,17R)-17-[(1R)-1,2-dihydroxyethyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 13367714
(8R,9S,10R,13S,14R)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione
CID 721865

Frequently Asked Questions

What is the IUPAC name of 13-ethyl-17-hydroxy-10,17-dimethyl-11-methylidene-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 13-ethyl-17-hydroxy-10,17-dimethyl-11-methylidene-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 90869966) is 13-ethyl-17-hydroxy-10,17-dimethyl-11-methylidene-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 13-ethyl-17-hydroxy-10,17-dimethyl-11-methylidene-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 13-ethyl-17-hydroxy-10,17-dimethyl-11-methylidene-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C=C1CC2(CC)C(CCC2(C)O)C2CCC3=CC(=O)CCC3(C)C12.
What is the InChIKey of 13-ethyl-17-hydroxy-10,17-dimethyl-11-methylidene-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is CDORKJWOTLYSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O2/c1-5-22-13-14(2)19-17(18(22)9-11-21(22,4)24)7-6-15-12-16(23)8-10-20(15,19)3/h12,17-19,24H,2,5-11,13H2,1,3-4H3.
What are the key properties of 13-ethyl-17-hydroxy-10,17-dimethyl-11-methylidene-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
13-ethyl-17-hydroxy-10,17-dimethyl-11-methylidene-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 328.50 g/mol, XLogP of 4.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-17-hydroxy-10,17-dimethyl-11-methylidene-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 90869966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).