9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one

C21H27FO4 — CID 630294

IUPAC9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC12CC(O)C3(F)C(CCC4=CC(=O)CCC43C)C1CC=C2C(=O)CO
InChIInChI=1S/C21H27FO4/c1-19-10-18(26)21(22)15(14(19)5-6-16(19)17(25)11-23)4-3-12-9-13(24)7-8-20(12,21)2/h6,9,14-15,18,23,26H,3-5,7-8,10-11H2,1-2H3
InChIKeyJYRZUFLFOVQDGZ-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.68
Rot. Bonds2

About 9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one

9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 630294) has the molecular formula C21H27FO4 and a molecular weight of 362.44 g/mol. Its IUPAC name is 9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID630294
Molecular FormulaC21H27FO4
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC12CC(O)C3(F)C(CCC4=CC(=O)CCC43C)C1CC=C2C(=O)CO
InChIInChI=1S/C21H27FO4/c1-19-10-18(26)21(22)15(14(19)5-6-16(19)17(25)11-23)4-3-12-9-13(24)7-8-20(12,21)2/h6,9,14-15,18,23,26H,3-5,7-8,10-11H2,1-2H3
InChIKeyJYRZUFLFOVQDGZ-UHFFFAOYSA-N
XLogP2.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8R,9R,10S,11S,13S,14R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 124899178
(8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70580639
(8R,9S,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 163285195
(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70527239
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22793426
(8S,10S,11S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 69042766
9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 3387
9-fluoro-11,17-dihydroxy-17-(3-hydroxyprop-1-en-2-yl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 76710349
(8S,9S,10S,11S,13S,14R,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 53315142
17-acetyl-9-fluoro-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 3899565
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 59526504
(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 92531864

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of 9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 630294) is 9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for 9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one is CC12CC(O)C3(F)C(CCC4=CC(=O)CCC43C)C1CC=C2C(=O)CO.
What is the InChIKey of 9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is JYRZUFLFOVQDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FO4/c1-19-10-18(26)21(22)15(14(19)5-6-16(19)17(25)11-23)4-3-12-9-13(24)7-8-20(12,21)2/h6,9,14-15,18,23,26H,3-5,7-8,10-11H2,1-2H3.
What are the key properties of 9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one?
9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 362.44 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 630294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).