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sodium (4R)-4-[(2S,5R,7R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate
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ChemBase ID:
177809
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Molecular Formular:
C24H39NaO4
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Molecular Mass:
414.55383
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Monoisotopic Mass:
414.27460401
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SMILES and InChIs
SMILES:
C1[C@H](C[C@@H]2[C@](C1)(C1C(CC2)[C@H]2[C@]([C@H](C1)O)([C@H](CC2)[C@@H](CCC(=O)[O-])C)C)C)O.[Na+]
Canonical SMILES:
O[C@@H]1CC[C@]2([C@@H](C1)CCC1C2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)C.[Na+]
InChI:
InChI=1S/C24H40O4.Na/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,17?,18-,19+,20?,21+,23+,24-;/m1./s1
InChIKey:
FHHPUSMSKHSNKW-QVFPHPSBSA-M
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Cite this record
CBID:177809 http://www.chembase.cn/molecule-177809.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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sodium (4R)-4-[(2S,5R,7R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate
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IUPAC Traditional name
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sodium (4R)-4-[(2S,5R,7R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate
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Synonyms
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3α,12.α-Dihydroxy-5β-cholan-24-oic Acid Monosodium Salt
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Desoxycholate Sodium
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Desoxycholic Acid Sodium Salt
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NSC 681065
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Sodium 3α,12α-Dihydroxy-5β-cholanate
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Sodium 7-Deoxycholate
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Sodium Deoxycholate
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Sodium Desoxycholate
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Sodium Deoxycholate
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CAS 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
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Polarizability
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43.658184 Å3
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Polar Surface Area
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80.59 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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Acid pKa
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4.6516566
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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2.886228
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LogD (pH = 7.4)
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1.1086608
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Log P
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3.7912593
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Molar Refractivity
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120.0339 cm3
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent