Molecule ID: 71768083

IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5'-(hydroxymethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Description: The molecule is a steroid saponin that is avenacoside A lacking the 26-O-glucosyl residue. It has a role as a metabolite. It is a trisaccharide derivative, a steroid saponin, a spiroketal and a hexacyclic triterpenoid. It derives from a nuatigenin and an avenacoside A.

SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch2][#Branch1][O][C@H1][C@H1][Branch2][Branch1][=C][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][=C][=C][C][C@H1][C@@H1][C][C@@H1][O][C@][Branch1][=C][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][O][O][Ring1][Branch2][C@@H1][Branch1][C][C][C@@H1][Ring1][=N][C@@][Ring1][S][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][Branch1][Ring2][Ring1][#Branch2][C][Ring2][Ring1][=C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Ring2][Branch1][Ring1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][=N][O]

InChI: InChI=1S/C45H72O18/c1-19-29-26(62-45(19)13-12-42(3,18-48)63-45)15-25-23-7-6-21-14-22(8-10-43(21,4)24(23)9-11-44(25,29)5)57-41-38(61-39-34(53)32(51)30(49)20(2)56-39)36(55)37(28(17-47)59-41)60-40-35(54)33(52)31(50)27(16-46)58-40/h6,19-20,22-41,46-55H,7-18H2,1-5H3/t19-,20-,22-,23+,24-,25-,26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37+,38+,39-,40-,41+,42-,43-,44-,45-/m0/s1

Molecular Properties:
- Polar Surface Area: 276.0 Ų
- LogP: -0.4