Catalog Number:
AG008RCJ
Chemical Name:
CHOLIC-2,2,4,4-D4 ACID
CAS Number:
116380-66-6
Molecular Formula:
C24H36D4O5
Molecular Weight:
412.5960
MDL Number:
MFCD00209701
IUPAC Name:
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,7,12-trihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
InChI:
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1/i8D2,10D2
InChI Key:
BHQCQFFYRZLCQQ-YFEOEUIKSA-N
SMILES:
OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC([2H])([2H])[C@H](C2([2H])[2H])O)C
