Oenothein B

Analyte Name

Oenothein B

CAS Number

104987-36-2

Molecular Formula

C68 H48 O44

Molecular Weight

1569.082

Accurate Mass

1568.152

SMILES

OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3c4c(O)c(O)c5Oc6c(O)c(O)c(O)cc6C(=O)OC7C(O)O[C@@H]8COC(=O)c9cc(Oc%10c(O)c(O)c(O)cc%10C(=O)O[C@@H]1[C@@H](OC(=O)c%11cc(O)c(O)c(O)c%11)C2OC(=O)c4c5)c(O)c(O)c9c%12c(O)c(O)c(O)cc%12C(=O)O[C@H]8[C@@H]7OC(=O)c%13cc(O)c(O)c(O)c%13

InChI

InChI=1S/C68H48O44/c69-21-1-13(2-22(70)37(21)77)59(91)109-55-53-32-12-102-62(94)17-9-29(43(83)47(87)35(17)34-16(63(95)107-53)6-26(74)40(80)46(34)86)103-51-19(7-27(75)41(81)49(51)89)65(97)112-58-56(110-60(92)14-3-23(71)38(78)24(72)4-14)54-31(105-68(58)100)11-101-61(93)15-5-25(73)39(79)45(85)33(15)36-18(64(96)108-54)10-30(44(84)48(36)88)104-52-20(8-28(76)42(82)50(52)90)66(98)111-57(55)67(99)106-32/h1-10,31-32,53-58,67-90,99-100H,11-12H2/t31-,32-,53-,54?,55+,56+,57?,58-,67?,68?/m1/s1

IUPAC

[(14R,15R,37R,40R,58S,64S)-4,5,6,12,20,21,22,25,26,30,31,32,38,46,47,48,51,52-octadecahydroxy-9,17,35,43,55,61-hexaoxo-64-(3,4,5-trihydroxybenzoyl)oxy-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3(8),4,6,18(23),19,21,24,26,29(34),30,32,44(49),45,47,50,53,59-octadecaen-58-yl] 3,4,5-trihydroxybenzoate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat