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2-[(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyl(4,4,6,6-2H4)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid
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ChemBase ID:
178088
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Molecular Formular:
C26H45NO7S
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Molecular Mass:
515.703
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Monoisotopic Mass:
515.29167379
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SMILES and InChIs
SMILES:
C1[C@H](C[C@@H]2[C@](C1)([C@@H]1[C@@H]([C@@H](C2)O)[C@H]2[C@]([C@H](C1)O)([C@H](CC2)[C@@H](CCC(=O)NCCS(=O)(=O)O)C)C)C)O
Canonical SMILES:
O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCS(=O)(=O)O)C)C)O)C
InChI:
InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
InChIKey:
WBWWGRHZICKQGZ-HZAMXZRMSA-N
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Cite this record
CBID:178088 http://www.chembase.cn/molecule-178088.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyl(4,4,6,6-2H4)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid
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IUPAC Traditional name
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2-[(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyl(4,4,6,6-2H4)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]ethanesulfonic acid
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Synonyms
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d4-TC
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2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl-2,2,4,4-d4]amino]ethanesulfonic Acid
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Taurocholic Acid-d4DISCONTINUED. See T008852
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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
Acid pKa
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-1.0602118
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H Acceptors
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7
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H Donor
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5
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LogD (pH = 5.5)
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-1.4568411
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LogD (pH = 7.4)
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-1.4568797
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Log P
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-0.533411
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Molar Refractivity
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132.1945 cm3
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Polarizability
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53.46433 Å3
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Polar Surface Area
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144.16 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
Toronto Research Chemicals -
T008850
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Choleretic; Also used as a method for the quantitation of conjugated bile acids in dried blood spots using electrospray ionization-mass spectrometry. |
PATENTS
PATENTS
PubChem Patent
Google Patent