beta-Muricholic Acid Glucuronide conjugate 3

Product Specifications

CAS Number

111127-79-8

Synonyms

(2R,3R,4S,5S,6S)-2-(((3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3-((Ethoxycarbonyl)oxy)-6-hydroxy-17-((R)-5-methoxy-5-oxopentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-7-yl)oxy)-6-(methoxycarbonyl)tetrahydro-2H-pyran-3,4,5-triyl Triacetate;

Hazard Statement

No Data Available

Smiles

O[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O2)[C@]3([H])C[C@H](O)CC[C@]3(C)[C@]4([H])[C@]1([H])[C@@]5([H])[C@](CC4)([C@](CC5)([C@H](C)CCC(O)=O)[H])C

Molecular Formula

C30H48O11

Molecular Weight

584.7

InChI

InChI=1S/C30H48O11/c1-13(4-7-19(32)33)15-5-6-16-20-17(9-11-29(15,16)2)30(3)10-8-14(31)12-18(30)25(21(20)34)40-28-24(37)22(35)23(36)26(41-28)27(38)39/h13-18,20-26,28,31,34-37H,4-12H2,1-3H3,(H,32,33)(H,38,39)/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23+,24-,25-,26+,28-,29-,30-/m1/s1

Additionnal Information

IUPAC name: (2S,3S,4S,5R,6R)-6-(((3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-17-((R)-4-carboxybutan-2-yl)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-6-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid