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(4R)-4-[(1S,2S,5R,7S,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid
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ChemBase ID:
797514
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Molecular Formular:
C24H38O5
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Molecular Mass:
406.55552
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Monoisotopic Mass:
406.27192432
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SMILES and InChIs
SMILES:
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@@H]([C@]12C)O)O
Canonical SMILES:
O[C@@H]1CC[C@]2([C@@H](C1)CC(=O)[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
InChI:
InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1
InChIKey:
RHCPKKNRWFXMAT-RRWYKFPJSA-N
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Cite this record
CBID:797514 http://www.chembase.cn/molecule-797514.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4R)-4-[(1S,2S,5R,7S,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid
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IUPAC Traditional name
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Synonyms
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7-Keto-3alpha,12alpha-dihydroxycholanic acid
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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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4.4379554
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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1.7713295
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LogD (pH = 7.4)
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0.00954584
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Log P
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2.8680086
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Molar Refractivity
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109.8641 cm3
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Polarizability
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43.86015 Å3
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Polar Surface Area
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94.83 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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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Purity
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97%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent