Molecule ID: 70698089

IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-2-[[(3S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Description: The molecule is a triterpenoid saponin that is primulagenin A attached to a tetrasaccharide 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 a diol, a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from a primulagenin A. It derives from a hydride of an oleanane.

SMILES: CC1(C)CC[C@]2(CO)[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]7OC[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]2C1

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

InChI: InChI=1S/C52H86O21/c1-47(2)14-15-52(22-55)24(16-47)23-8-9-30-49(5)12-11-32(48(3,4)29(49)10-13-50(30,6)51(23,7)17-31(52)57)71-45-41(73-44-40(65)37(62)34(59)26(18-53)68-44)36(61)28(21-67-45)70-46-42(38(63)35(60)27(19-54)69-46)72-43-39(64)33(58)25(56)20-66-43/h8,24-46,53-65H,9-22H2,1-7H3/t24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50+,51+,52+/m0/s1

Molecular Properties:
- Polar Surface Area: 337.0 Ų
- LogP: 0.7