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sodium 2-[(4R)-4-[(2S,5R,7R,10R,11S,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]ethane-1-sulfonate
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ChemBase ID:
178091
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Molecular Formular:
C26H44NNaO5S
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Molecular Mass:
505.68603
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Monoisotopic Mass:
505.28378879
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SMILES and InChIs
SMILES:
C1[C@H](C[C@@H]2[C@](C1)(C1[C@@H](CC2)[C@H]2[C@](CC1)(C(CC2)[C@@H](CCC(=O)NCCS(=O)(=O)[O-])C)C)C)O.[Na+]
Canonical SMILES:
O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1C2CC[C@]2([C@H]1CCC2[C@@H](CCC(=O)NCCS(=O)(=O)[O-])C)C)C.[Na+]
InChI:
InChI=1S/C26H45NO5S.Na/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3;/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32);/q;+1/p-1/t17-,18-,19-,20+,21?,22+,23?,25+,26-;/m1./s1
InChIKey:
YAERYJYXPRIDTO-XHYULEEXSA-M
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Cite this record
CBID:178091 http://www.chembase.cn/molecule-178091.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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sodium 2-[(4R)-4-[(2S,5R,7R,10R,11S,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]ethane-1-sulfonate
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IUPAC Traditional name
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sodium 2-[(4R)-4-[(2S,5R,7R,10R,11S,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]ethanesulfonate
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Synonyms
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2-[[(3α,5β)-3-Hydroxy-24-oxocholan-24-yl]amino]ethanesulfonic Acid Sodium Salt
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N-(3α-Hydroxy-5β-cholan-24-oyl)taurine Monosodium Salt
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NSC 681057
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Sodium Taurolithocholate
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Taurolithocholic Acid Sodium Salt
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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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-0.8428335
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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1.0827354
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LogD (pH = 7.4)
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1.0826962
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Log P
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2.192058
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Molar Refractivity
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127.9648 cm3
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Polarizability
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52.05299 Å3
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Polar Surface Area
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106.53 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
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Javitt, N.B., et al.: J. Clin. Invest., 47, 1002 (1968)
- • Bowmer, C., et al.: J. Pharm. Pharmacol., 37, 812 (1968)
- • Ha, C., et al.: J. Biomed. Sci., 7, 114 (1968)
- • Zaton, A., et al.: Chem. Biol. Interact., 124, 1 (1968)
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PATENTS
PATENTS
PubChem Patent
Google Patent