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

C22H28F2O3 — CID 66859246

IUPAC4-[(13S,15S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
SMILESC[C@]12CCC3c4ccc(O)cc4CCC3C1C(CCCC(=O)O)CC2(F)F
InChIInChI=1S/C22H28F2O3/c1-21-10-9-17-16-8-6-15(25)11-13(16)5-7-18(17)20(21)14(12-22(21,23)24)3-2-4-19(26)27/h6,8,11,14,17-18,20,25H,2-5,7,9-10,12H2,1H3,(H,26,27)/t14?,17?,18?,20?,21-/m0/s1
InChIKeyFGTWTMFBZMHMQM-WVZLKYHESA-N
MW378.46 g/mol
LogP5.36
Rot. Bonds4

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

4-[(13S,15S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid (PubChem CID 66859246) has the molecular formula C22H28F2O3 and a molecular weight of 378.46 g/mol. Its IUPAC name is 4-[(13S,15S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid.

Molecular Properties

Compound Name4-[(13S,15S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
PubChem CID66859246
Molecular FormulaC22H28F2O3
Molecular Weight378.46 g/mol
Exact Mass378.20
IUPAC Name4-[(13S,15S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
SMILESC[C@]12CCC3c4ccc(O)cc4CCC3C1C(CCCC(=O)O)CC2(F)F
InChIInChI=1S/C22H28F2O3/c1-21-10-9-17-16-8-6-15(25)11-13(16)5-7-18(17)20(21)14(12-22(21,23)24)3-2-4-19(26)27/h6,8,11,14,17-18,20,25H,2-5,7,9-10,12H2,1H3,(H,26,27)/t14?,17?,18?,20?,21-/m0/s1
InChIKeyFGTWTMFBZMHMQM-WVZLKYHESA-N
XLogP5.36
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.46
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

5-[(8R,9S,13S,14S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-[(3,4-dihydroxyphenyl)methyl]pentanamide
CID 143335696
4-[(13S,15S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide
CID 66858335
[(8R,9S,13S,14S,15S)-15-[4-(cyclohexylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 68806210
[(8R,9S,13S,14S,15S)-17,17-difluoro-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 59822063
3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 15950193
4-[(13S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoyl bromide
CID 87181879
[(13S,15S)-17,17-difluoro-15-[4-(2-methoxyethylamino)-4-oxobutyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 68807006
N-(1,3-benzodioxol-5-ylmethyl)-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide;N-cyclohexyl-3-[(13S,15R)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanamide
CID 87696362
4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoic acid
CID 71090857
[(8R,9S,13S,14S,15S)-15-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 69231188
4-[(8R,9S,13S,14S,15S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one
CID 58115421
[(8R,9S,13S,14S,15R)-17,17-difluoro-13-methyl-15-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 68805907

Frequently Asked Questions

What is the IUPAC name of 4-[(13S,15S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid?
The IUPAC name of 4-[(13S,15S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid (CID 66859246) is 4-[(13S,15S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid.
What is the SMILES notation for 4-[(13S,15S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid?
The canonical SMILES for 4-[(13S,15S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid is C[C@]12CCC3c4ccc(O)cc4CCC3C1C(CCCC(=O)O)CC2(F)F.
What is the InChIKey of 4-[(13S,15S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid?
The InChIKey is FGTWTMFBZMHMQM-WVZLKYHESA-N. The full InChI is InChI=1S/C22H28F2O3/c1-21-10-9-17-16-8-6-15(25)11-13(16)5-7-18(17)20(21)14(12-22(21,23)24)3-2-4-19(26)27/h6,8,11,14,17-18,20,25H,2-5,7,9-10,12H2,1H3,(H,26,27)/t14?,17?,18?,20?,21-/m0/s1.
What are the key properties of 4-[(13S,15S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid?
4-[(13S,15S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid has a molecular weight of 378.46 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(13S,15S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid is sourced from PubChem (CID 66859246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).