Analyte Name

7,7-Azo-3-a,12-a-dihydroxytaurocholanic Acid, Sodium Salt

CAS Number

72741-86-7

Molecular Formula

C52 H86 N4 O12 S2 . 2 Na

Molecular Weight

1069.37

Accurate Mass

1068.5479

SMILES

[Na+].[Na+].C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(CC4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)N=NC5CC6C[C@H](O)CC[C@]6(C)[C@H]7C[C@H](O)[C@]8(C)[C@H](CC[C@H]8[C@H]57)[C@H](C)CCC(=O)NCCS(=O)(=O)[O-]

InChI

InChI=1S/C52H88N4O12S2.2Na/c1-29(7-13-45(61)53-19-21-69(63,64)65)35-9-11-37-47-39(27-43(59)51(35,37)5)49(3)17-15-33(57)23-31(49)25-41(47)55-56-42-26-32-24-34(58)16-18-50(32,4)40-28-44(60)52(6)36(10-12-38(52)48(40)42)30(2)8-14-46(62)54-20-22-70(66,67)68;;/h29-44,47-48,57-60H,7-28H2,1-6H3,(H,53,61)(H,54,62)(H,63,64,65)(H,66,67,68);;/q;2*+1/p-2/b56-55+;;/t29-,30-,31?,32?,33-,34-,35-,36-,37+,38+,39+,40+,41?,42?,43+,44+,47+,48+,49+,50+,51-,52-;;/m1../s1

IUPAC

disodium;2-[[(4R)-4-[(3R,8R,9S,10S,12S,13R,14S,17R)-7-[(E)-[(3R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2-sulfonatoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]diazenyl]-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat