Analyte Name

Bis-(3beta, 7beta, 12beta-Cholic acid)-Syn 3

Molecular Formula

C66 H113 N3 O19

Molecular Weight

1252.612

Accurate Mass

1251.797

SMILES

C[C@H](CCC(=O)N(CCCNC(=O)CCC(C)[C@@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)CCCNC(=O)[C@H](O)[C@@H](O)[C@@H](O[C@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)CO)[C@@H]6CC[C@H]7[C@H]8[C@@H](O)C[C@@H]9C[C@@H](O)CC[C@]9(C)[C@@H]8C[C@@H](O)[C@]67C

InChI

InChI=1S/C66H113N3O19/c1-33(39-11-13-41-53-43(29-49(77)65(39,41)5)63(3)19-17-37(72)25-35(63)27-45(53)74)9-15-51(79)67-21-7-23-69(24-8-22-68-61(86)58(84)57(83)60(47(76)31-70)88-62-59(85)56(82)55(81)48(32-71)87-62)52(80)16-10-34(2)40-12-14-42-54-44(30-50(78)66(40,42)6)64(4)20-18-38(73)26-36(64)28-46(54)75/h33-50,53-60,62,70-78,81-85H,7-32H2,1-6H3,(H,67,79)(H,68,86)/t33?,34-,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45+,46+,47+,48+,49+,50-,53+,54-,55-,56-,57-,58-,59+,60+,62-,63+,64+,65-,66-/m1/s1

IUPAC

(2R,3R,4S,5S)-2,3,5,6-tetrahydroxy-N-[3-[[(4R)-4-[(3S,5S,7S,8S,9R,10S,12R,13R,14S,17S)-3,7,12-trihydroxy-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]-[3-[4-[(3S,5S,7S,8R,9S,10S,12S,13R,14S,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]propyl]amino]propyl]-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat