Molecule ID: 56600267

IUPAC Name: [(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-acetyloxy-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate

Description: The molecule is a triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a beta-D-glucoside, an acetate ester, a diol, a disaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin.

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

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

InChI: InChI=1S/C46H74O17/c1-20(2)24-14-26(51)38-45(9)11-10-23-31(44(45,8)12-13-46(24,38)19-59-21(3)48)25(50)15-30-42(5,6)39(27(60-22(4)49)16-43(23,30)7)63-41-37(57)35(55)33(53)29(62-41)18-58-40-36(56)34(54)32(52)28(17-47)61-40/h10,20,24-41,47,50-57H,11-19H2,1-9H3/t24-,25-,26+,27+,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41-,43+,44-,45+,46+/m0/s1

Molecular Properties:
- Polar Surface Area: 272.0 Ų
- LogP: 1.4