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Substance Name: S 0960
RN: 142974-51-4
InChIKey: GCJPHGQNZBNLBM-LBAUJTLSSA-N

Molecular Weight

  • 798.151
 
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Names and Synonyms

Name of Substance

  • S 0960

Synonym

  • S 0960

Systematic Name

  • Cholan-24-oic acid, 7,12-dihydroxy-3-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-, (3beta,5beta,7alpha,12alpha)-

Registry Numbers

CAS Registry Number

  • 142974-51-4

System Generated Number

  • 0142974514

Structure Descriptors

InChI

1S/C48H79NO8/c1-25(31-9-11-34-44-36(24-40(54)47(31,34)5)46(4)18-16-30(50)20-28(46)22-38(44)52)7-13-41(55)49-29-15-17-45(3)27(19-29)21-37(51)43-33-12-10-32(26(2)8-14-42(56)57)48(33,6)39(53)23-35(43)45/h25-40,43-44,50-54H,7-24H2,1-6H3,(H,49,55)(H,56,57)/t25-,26-,27+,28+,29+,30+,31-,32-,33+,34+,35+,36+,37-,38-,39+,40+,43+,44+,45+,46+,47-,48-/m1/s1

InChIKey

GCJPHGQNZBNLBM-LBAUJTLSSA-N

Smiles

C1C[C@@H]([C@@]2(C)[C@@H]1[C@H]1[C@H](C[C@@H]2O)[C@]2(C)[C@H](C[C@H]1O)C[C@@H](O)CC2)[C@@H](CCC(=O)N[C@H]1CC[C@@]2([C@H]3C[C@@H]([C@]4(C)[C@@H]([C@@H](CCC(=O)O)C)CC[C@@H]4[C@@H]3[C@@H](C[C@H]2C1)O)O)C)C