Molecule ID: 56600067

IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-acetyloxy-3a-(acetyloxymethyl)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxan-2-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 pentacyclic triterpenoid, an acetate ester, a diol, a triterpenoid saponin, a monosaccharide derivative and a beta-D-glucoside.

SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)C[C@]3(C)C4=CC[C@]5(C)[C@H]6[C@H](O)C[C@@H](C(C)C)[C@]6(COC(C)=O)CC[C@@]5(C)[C@@H]4[C@@H](O)C[C@H]3C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C42H66O13/c1-20(2)25-15-27(47)35-41(10)12-11-24-31(40(41,9)13-14-42(25,35)19-52-22(4)44)26(46)16-30-38(6,7)36(28(53-23(5)45)17-39(24,30)8)55-37-34(50)33(49)32(48)29(54-37)18-51-21(3)43/h11,20,25-37,46-50H,12-19H2,1-10H3/t25-,26-,27+,28+,29+,30-,31-,32+,33-,34+,35+,36-,37-,39+,40-,41+,42+/m0/s1

Molecular Properties:
- Polar Surface Area: 199.0 Ų
- LogP: 3.5