Molecule ID: 56833753

IUPAC Name: (8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2-methyl-3-oxofuran-2-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione

Description: The molecule is a triterpenoid saponin of the class of cucurbitane glycosides isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin and a member of furans.

SMILES: CC1(C)C(=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C[C@@H]2C1=CC[C@@H]1[C@@]2(C)C(=O)C[C@]2(C)[C@@H]([C@@]3(C)OC=CC3=O)[C@H](O)C[C@@]12C

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

InChI: InChI=1S/C33H44O11/c1-29(2)15-7-8-20-30(3)12-17(35)26(33(6)21(36)9-10-42-33)31(30,4)13-22(37)32(20,5)16(15)11-18(27(29)41)43-28-25(40)24(39)23(38)19(14-34)44-28/h7,9-11,16-17,19-20,23-26,28,34-35,38-40H,8,12-14H2,1-6H3/t16-,17-,19-,20+,23-,24+,25-,26+,28-,30+,31-,32+,33+/m1/s1

Molecular Properties:
- Polar Surface Area: 180.0 Ų
- LogP: 0.9