Description
IUPAC Name: (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
InChI: InChI=1S/C47H76O16/c1-21(2)23-11-16-47(42(56)57)18-17-45(7)24(30(23)47)9-10-28-44(6)14-13-29(43(4,5)27(44)12-15-46(28,45)8)61-41-38(32(51)25(49)20-58-41)63-40-36(55)37(31(50)22(3)59-40)62-39-35(54)34(53)33(52)26(19-48)60-39/h22-41,48-55H,1,9-20H2,2-8H3,(H,56,57)/t22-,23-,24+,25-,26+,27-,28+,29-,30+,31-,32-,33+,34-,35+,36+,37+,38+,39-,40-,41-,44-,45+,46+,47-/m0/s1
InChIKey: ACFQHDXOOYLTCN-JPPKDPIWSA-N
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@H](CC[C@@]7(CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)C(=O)O)C(=C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Synonyms: CHEMBL509610; DTXSID801105229; 848784-88-3; (3I(2))-3-[(O-I(2)-D-Glucopyranosyl-(1a3)-6-deoxy-I+/–L-mannopyranosyl-(1a2)-I+/–L-arabinopyranosyl)oxy]lup-20(29)-en-28-oic acid
Botanical Source: