Description
IUPAC Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5S,8R,12R,16R,17S,18S)-16-hydroxy-1,2,17-trimethyl-14-oxo-8,18-bis(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.02,10.05,9.017,21]henicosane-5-carboxylate
InChI: InChI=1S/C48H74O19/c1-19(2)22-9-12-48(14-13-45(6)24(30(22)48)15-25-40-46(45,7)11-10-23(20(3)4)47(40,8)28(50)16-29(51)63-25)44(60)67-43-37(58)34(55)32(53)27(65-43)18-61-41-38(59)35(56)39(26(17-49)64-41)66-42-36(57)33(54)31(52)21(5)62-42/h21-28,30-43,49-50,52-59H,1,3,9-18H2,2,4-8H3/t21-,22+,23+,24?,25-,26-,27-,28-,30?,31-,32-,33+,34+,35-,36+,37-,38-,39-,40?,41-,42-,43+,45-,46-,47-,48+/m1/s1
InChIKey: JVLBOZIUMGNKQW-AINGUWERSA-N
Canonical SMILES: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CC7C8C(C6(CC5)C)(CCC(C8(C(CC(=O)O7)O)C)C(=C)C)C)C(=C)C)O)O)O)CO)O)O)O
Isomeric SMILES: C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H](C4C6C[C@@H]7C8[C@]([C@@]6(CC5)C)(CC[C@H]([C@@]8([C@@H](CC(=O)O7)O)C)C(=C)C)C)C(=C)C)O)O)O)CO)O)O)O
Synonyms: Chiisanoside; 89354-01-8; AKOS040734136
Botanical Source: