17-acetyl-9-fluoro-17-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C21H27FO3 — CID 142866416

IUPAC17-acetyl-9-fluoro-17-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3(F)CCC21C
InChIInChI=1S/C21H27FO3/c1-13(23)21(25)9-7-16-17-5-4-14-12-15(24)6-8-18(14,2)20(17,22)11-10-19(16,21)3/h6,8,12,16-17,25H,4-5,7,9-11H2,1-3H3
InChIKeyVBZBWFIDSIPIBC-UHFFFAOYSA-N
MW346.44 g/mol
LogP3.71
Rot. Bonds1

About 17-acetyl-9-fluoro-17-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

17-acetyl-9-fluoro-17-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 142866416) has the molecular formula C21H27FO3 and a molecular weight of 346.44 g/mol. Its IUPAC name is 17-acetyl-9-fluoro-17-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name17-acetyl-9-fluoro-17-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID142866416
Molecular FormulaC21H27FO3
Molecular Weight346.44 g/mol
Exact Mass346.19
IUPAC Name17-acetyl-9-fluoro-17-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3(F)CCC21C
InChIInChI=1S/C21H27FO3/c1-13(23)21(25)9-7-16-17-5-4-14-12-15(24)6-8-18(14,2)20(17,22)11-10-19(16,21)3/h6,8,12,16-17,25H,4-5,7,9-11H2,1-3H3
InChIKeyVBZBWFIDSIPIBC-UHFFFAOYSA-N
XLogP3.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 17-acetyl-9-fluoro-17-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

[2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxybutanoate
CID 56635900
(8S,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 54420312
(8R,9R,10R,11S,13S,14R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124907373
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-[(2S)-2-hydroxypropanoyl]-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 56841872
(8S,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 54535827
[2-[(8R,9R,10S,11S,13S,14R,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51397658
[2-[(9R,11S)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 9563
[(2S)-1-[(8R,9S,10S,11S,13S,14R,17S)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-oxopropan-2-yl] acetate
CID 125034114
(8S,9R,10S,13S,14S,17S)-17-acetyl-9,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 18655325
(8S,9R,10R,11S,13S,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 125462937
[2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 57076879
(8S,9R,10S,13S,14S,16R)-9-fluoro-10,13,16-trimethyl-17-propanoyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 58756513

Frequently Asked Questions

What is the IUPAC name of 17-acetyl-9-fluoro-17-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 17-acetyl-9-fluoro-17-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 142866416) is 17-acetyl-9-fluoro-17-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 17-acetyl-9-fluoro-17-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 17-acetyl-9-fluoro-17-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is CC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3(F)CCC21C.
What is the InChIKey of 17-acetyl-9-fluoro-17-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is VBZBWFIDSIPIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FO3/c1-13(23)21(25)9-7-16-17-5-4-14-12-15(24)6-8-18(14,2)20(17,22)11-10-19(16,21)3/h6,8,12,16-17,25H,4-5,7,9-11H2,1-3H3.
What are the key properties of 17-acetyl-9-fluoro-17-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
17-acetyl-9-fluoro-17-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 346.44 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-acetyl-9-fluoro-17-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 142866416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).