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1265476-97-8 molecular structure
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sodium 2-[(4R)-4-[(2S,5R,7R,10R,11S,15R)-5-hydroxy-2,15-dimethyl(4,4,5,6,6-2H5)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]ethane-1-sulfonate

ChemBase ID: 178092
Molecular Formular: C26H44NNaO5S
Molecular Mass: 505.68603
Monoisotopic Mass: 505.28378879
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

Cite this record

CBID:178092 http://www.chembase.cn/molecule-178092.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2-[(4R)-4-[(2S,5R,7R,10R,11S,15R)-5-hydroxy-2,15-dimethyl(4,4,5,6,6-2H5)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]ethane-1-sulfonate
IUPAC Traditional name
sodium 2-[(4R)-4-[(2S,5R,7R,10R,11S,15R)-5-hydroxy-2,15-dimethyl(4,4,5,6,6-2H5)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]ethanesulfonate
Synonyms
2-[[(3α,5β)-3-Hydroxy-24-oxocholan-24-yl-d5]amino]ethanesulfonic Acid Sodium Salt
N-(3α-Hydroxy-5β-cholan-24-oyl)taurine-d5 Monosodium Salt
NSC 681057-d5
Sodium Taurolithocholate-d5
Taurolithocholic Acid-d5 Sodium Salt
CAS Number
1265476-97-8
PubChem SID
164234002
PubChem CID
46782976

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC T009102 external link Add to cart
PubChem 46782976 external link
Data Source Data ID Price
TRC
T009102 external link Add to cart Please log in.
Data Source Data ID
PubChem 46782976 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.8428335  H Acceptors
H Donor LogD (pH = 5.5) 1.0827354 
LogD (pH = 7.4) 1.0826962  Log P 2.192058 
Molar Refractivity 127.9648 cm3 Polarizability 52.05299 Å3
Polar Surface Area 106.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T009102 external link
The major human metabolite, a labelled bile acid which inhibits radioligand binding to muscarinic M1, but not to M2 or M3 receptors.

REFERENCES

REFERENCES

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  • • 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

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INTERNET

INTERNET

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