4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]-3,12-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

C32H47FO5 — CID 5252465

IUPAC4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]-3,12-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCC(CCC(=O)O)C1CCC2C3CCC4(C(C)(O)c5ccc(F)cc5)CC(O)CCC4(C)C3CC(O)C12C
InChIInChI=1S/C32H47FO5/c1-19(5-12-28(36)37)24-10-11-25-23-14-16-32(31(4,38)20-6-8-21(33)9-7-20)18-22(34)13-15-29(32,2)26(23)17-27(35)30(24,25)3/h6-9,19,22-27,34-35,38H,5,10-18H2,1-4H3,(H,36,37)
InChIKeyJSAFMIXGTQKBHI-UHFFFAOYSA-N
MW530.72 g/mol
LogP5.89
Rot. Bonds6

About 4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]-3,12-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]-3,12-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 5252465) has the molecular formula C32H47FO5 and a molecular weight of 530.72 g/mol. Its IUPAC name is 4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]-3,12-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]-3,12-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID5252465
Molecular FormulaC32H47FO5
Molecular Weight530.72 g/mol
Exact Mass530.34
IUPAC Name4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]-3,12-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCC(CCC(=O)O)C1CCC2C3CCC4(C(C)(O)c5ccc(F)cc5)CC(O)CCC4(C)C3CC(O)C12C
InChIInChI=1S/C32H47FO5/c1-19(5-12-28(36)37)24-10-11-25-23-14-16-32(31(4,38)20-6-8-21(33)9-7-20)18-22(34)13-15-29(32,2)26(23)17-27(35)30(24,25)3/h6-9,19,22-27,34-35,38H,5,10-18H2,1-4H3,(H,36,37)
InChIKeyJSAFMIXGTQKBHI-UHFFFAOYSA-N
XLogP5.89
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.72
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]-3,12-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid with MolForge

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Related Compounds

(6R)-6-[(3R,5R,8R,9S,10R,12S,13R,14S,17R)-3,12-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-one
CID 130210396
(4R)-4-[(3R,6S,9S,12S,14S,17R)-3,6,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 154040397
(4R)-4-[(3R,5S,7R,8R,9S,10R,12S,13R,14S,17R)-3,7,12-trihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 118855414
4-[(3R,12S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 45358122
4-[(3R,5R,8R,9S,10S,12S,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 162523132
(4R)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 140609403
(4R)-4-[(3S,5S,8R,9S,10S,12R,13R,14S,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 7000965
(4R)-4-[(3S,5S,8S,9R,10S,12R,13S,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 124907310
4-[(3R,5S,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 59603119
(4R)-4-[(3R,5S,8S,9R,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 7091730
(4R)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;dihydrate
CID 140609402
(4R)-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 160518854

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]-3,12-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of 4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]-3,12-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 5252465) is 4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]-3,12-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for 4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]-3,12-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for 4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]-3,12-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is CC(CCC(=O)O)C1CCC2C3CCC4(C(C)(O)c5ccc(F)cc5)CC(O)CCC4(C)C3CC(O)C12C.
What is the InChIKey of 4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]-3,12-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is JSAFMIXGTQKBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47FO5/c1-19(5-12-28(36)37)24-10-11-25-23-14-16-32(31(4,38)20-6-8-21(33)9-7-20)18-22(34)13-15-29(32,2)26(23)17-27(35)30(24,25)3/h6-9,19,22-27,34-35,38H,5,10-18H2,1-4H3,(H,36,37).
What are the key properties of 4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]-3,12-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]-3,12-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 530.72 g/mol, XLogP of 5.89, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]-3,12-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 5252465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).