Analyte Name

Aesculuside B

CAS Number

26339-92-4

Molecular Formula

C48 H78 O22

Molecular Weight

1007.12

Accurate Mass

1006.498

SMILES

CC1(C)CC2C3=CCC4[C@@]5(C)CCC(OC6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(O)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(=O)O)[C@](C)(CO)C5CC[C@@]4(C)[C@@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O

InChI

InChI=1S/C48H78O22/c1-43(2)13-20-19-7-8-24-44(3)11-10-26(45(4,17-51)23(44)9-12-46(24,5)47(19,6)14-25(53)48(20,18-52)38(62)37(43)61)67-42-35(69-41-32(59)30(57)28(55)22(16-50)66-41)33(60)34(36(70-42)39(63)64)68-40-31(58)29(56)27(54)21(15-49)65-40/h7,20-38,40-42,49-62H,8-18H2,1-6H3,(H,63,64)/t20?,21-,22-,23?,24?,25-,26?,27-,28-,29+,30+,31-,32-,33?,34+,35-,36+,37+,38+,40+,41+,42?,44+,45-,46-,47+,48+/m1/s1

IUPAC

(2S,3S,5R)-6-[[(4S,6aR,6bR,8R,8aR,9R,10R,14bR)-8,9,10-trihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat