(2s,3r,4s,6ar,6bs,8r,8ar,12as,14br)-8a-[(2s,3r,4s,5s)-3-[(2s,3r,4s,5r,6s)-5-[(2s,3r,4s,5r)-4-[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycarbonyl-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Structural Information

Molecular Formula

C₅₇H₉₀O₂₉

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CCC6[C@]([C@@]5(C[C@H]4O)C)(CCC7[C@@]6(C[C@@H]([C@@H]([C@]7(CO)C(=O)O)OC8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O

InChI

InChI=1S/C57H90O29/c1-22-39(82-44-38(71)40(26(63)18-77-44)83-48-42(72)55(76,19-60)21-78-48)35(68)37(70)45(79-22)84-41-33(66)28(17-59)81-47(41)86-50(75)56-12-11-51(2,3)13-24(56)23-7-8-29-52(4)14-25(62)43(85-46-36(69)34(67)32(65)27(16-58)80-46)57(20-61,49(73)74)30(52)9-10-53(29,5)54(23,6)15-31(56)64/h7,22,24-48,58-72,76H,8-21H2,1-6H3,(H,73,74)/t22-,24-,25-,26+,27+,28-,29?,30?,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42-,43-,44-,45-,46?,47-,48-,52+,53+,54+,55+,56+,57+/m0/s1

InChIKey

BVXQVCDTSNHOTJ-AQUIRYIUSA-N

Compound name

(2S,3R,4S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycarbonyl-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Related CIDs

• CID 86578068