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4-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl}pentanoic acid
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ChemBase ID:
132784
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Molecular Formular:
C24H38O3
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Molecular Mass:
374.55672
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Monoisotopic Mass:
374.28209508
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SMILES and InChIs
SMILES:
CC(CCC(=O)O)C1CCC2C1(CCC1C2CC=C2C1(CCC(C2)O)C)C
Canonical SMILES:
OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCC(=O)O)C)C)C1)C
InChI:
InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5,15,17-21,25H,4,6-14H2,1-3H3,(H,26,27)
InChIKey:
HIAJCGFYHIANNA-UHFFFAOYSA-N
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Cite this record
CBID:132784 http://www.chembase.cn/molecule-132784.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl}pentanoic acid
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IUPAC Traditional name
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4-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl}pentanoic acid
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Synonyms
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3β-Hydroxy-5-cholen-24-oic acid
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5-Cholenic acid-3β-ol
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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4.8310113
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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3.8637762
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LogD (pH = 7.4)
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2.0914695
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Log P
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4.616491
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Molar Refractivity
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108.5313 cm3
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Polarizability
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42.904156 Å3
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Polar Surface Area
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57.53 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent