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Substance Name: Methyl 3alpha,12alpha-dibenzoyloxy-7-oxo-5beta-cholanate
RN: 21066-22-8
UNII: 172T5F0O3E
InChIKey: RDUVFJMBWVGWOZ-XWYQRTICSA-N

Molecular Formula

  • C39-H48-O7

Molecular Weight

  • 628.8012
 
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Names and Synonyms

Name of Substance

  • Methyl 3alpha,12alpha-dibenzoyloxy-7-oxo-5beta-cholanate

Synonyms

  • 5beta-Cholan-24-oic acid, 3alpha,12alpha-dihydroxy-7-oxo-, methyl ester, dibenzoate
  • Methyl 3alpha,12alpha-dibenzoyloxy-7-oxo-5beta-cholanate
  • UNII-172T5F0O3E

Registry Numbers

CAS Registry Number

  • 21066-22-8

FDA UNII

  • 172T5F0O3E

System Generated Number

  • 0021066228

Structure Descriptors

InChI

1S/C39H48O7/c1-24(15-18-34(41)44-4)29-16-17-30-35-31(23-33(39(29,30)3)46-37(43)26-13-9-6-10-14-26)38(2)20-19-28(21-27(38)22-32(35)40)45-36(42)25-11-7-5-8-12-25/h5-14,24,27-31,33,35H,15-23H2,1-4H3/t24-,27+,28-,29-,30+,31+,33+,35+,38+,39-/m1/s1

InChIKey

RDUVFJMBWVGWOZ-XWYQRTICSA-N

Smiles

COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12C)[C@@]5(C)CC[C@H](C[C@H]5CC3=O)OC(=O)c6ccccc6