3-[(9S,14S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid

C21H25FO3 — CID 142489816

IUPAC3-[(9S,14S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid
SMILESCC12CC[C@@H]3c4cccc(F)c4CCC3[C@@H]1C(CCC(=O)O)CC2=O
InChIInChI=1S/C21H25FO3/c1-21-10-9-14-13-3-2-4-17(22)15(13)6-7-16(14)20(21)12(11-18(21)23)5-8-19(24)25/h2-4,12,14,16,20H,5-11H2,1H3,(H,24,25)/t12?,14-,16?,20+,21?/m1/s1
InChIKeyWPYYFKVLTPZXRV-XSDJQMRWSA-N
MW344.43 g/mol
LogP4.34
Rot. Bonds3

About 3-[(9S,14S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid

3-[(9S,14S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid (PubChem CID 142489816) has the molecular formula C21H25FO3 and a molecular weight of 344.43 g/mol. Its IUPAC name is 3-[(9S,14S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid.

Molecular Properties

Compound Name3-[(9S,14S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid
PubChem CID142489816
Molecular FormulaC21H25FO3
Molecular Weight344.43 g/mol
Exact Mass344.18
IUPAC Name3-[(9S,14S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid
SMILESCC12CC[C@@H]3c4cccc(F)c4CCC3[C@@H]1C(CCC(=O)O)CC2=O
InChIInChI=1S/C21H25FO3/c1-21-10-9-14-13-3-2-4-17(22)15(13)6-7-16(14)20(21)12(11-18(21)23)5-8-19(24)25/h2-4,12,14,16,20H,5-11H2,1H3,(H,24,25)/t12?,14-,16?,20+,21?/m1/s1
InChIKeyWPYYFKVLTPZXRV-XSDJQMRWSA-N
XLogP4.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(9S,14S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid with MolForge

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Related Compounds

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9H-Fluorene-9,9-dipropanoic acid
CID 20477
K-80003
CID 46224594
(10R,13S,17S)-17-benzoyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 9801369
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10597607
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10646401
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(2-phenylethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10740933
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(3-phenylpropyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10741604
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10788186
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10838643

Frequently Asked Questions

What is the IUPAC name of 3-[(9S,14S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid?
The IUPAC name of 3-[(9S,14S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid (CID 142489816) is 3-[(9S,14S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid.
What is the SMILES notation for 3-[(9S,14S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid?
The canonical SMILES for 3-[(9S,14S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid is CC12CC[C@@H]3c4cccc(F)c4CCC3[C@@H]1C(CCC(=O)O)CC2=O.
What is the InChIKey of 3-[(9S,14S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid?
The InChIKey is WPYYFKVLTPZXRV-XSDJQMRWSA-N. The full InChI is InChI=1S/C21H25FO3/c1-21-10-9-14-13-3-2-4-17(22)15(13)6-7-16(14)20(21)12(11-18(21)23)5-8-19(24)25/h2-4,12,14,16,20H,5-11H2,1H3,(H,24,25)/t12?,14-,16?,20+,21?/m1/s1.
What are the key properties of 3-[(9S,14S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid?
3-[(9S,14S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid has a molecular weight of 344.43 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9S,14S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid is sourced from PubChem (CID 142489816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).