Molecule ID: 56601654

IUPAC Name: [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3,4,5-trihydroxy-10-[(2S,3R,4S,5S)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate

Description: The molecule is a triterpenoid saponin that is barringtogenol C which is acetylated at position 28 and attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is an acetate ester, a pentacyclic triterpenoid, a trisaccharide derivative, a triterpenoid saponin and a triol. It derives from a barringtogenol C. It derives from a hydride of an oleanane.

SMILES: CC(=O)OC[C@@]12[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]1CC(C)(C)[C@@H](O)[C@@H]2O

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

InChI: InChI=1S/C49H80O20/c1-21(52)64-20-49-23(15-44(2,3)39(61)40(49)62)22-9-10-28-46(6)13-12-30(45(4,5)27(46)11-14-47(28,7)48(22,8)16-29(49)53)68-43-38(69-42-37(60)35(58)32(55)25(18-51)66-42)33(56)26(19-63-43)67-41-36(59)34(57)31(54)24(17-50)65-41/h9,23-43,50-51,53-62H,10-20H2,1-8H3/t23-,24+,25+,26-,27-,28+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,46-,47+,48+,49-/m0/s1

Molecular Properties:
- Polar Surface Area: 324.0 Ų
- LogP: -0.1