Molecule ID: 56833754

IUPAC Name: (8S,9R,10R,13S,14S)-17-acetyl-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15-tetrahydro-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 methyl ketone.

SMILES: CC(=O)C1=CC[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

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

InChI: InChI=1S/C30H40O9/c1-14(32)15-9-10-28(4)20-8-7-16-17(30(20,6)21(33)12-29(15,28)5)11-18(25(37)27(16,2)3)38-26-24(36)23(35)22(34)19(13-31)39-26/h7,9,11,17,19-20,22-24,26,31,34-36H,8,10,12-13H2,1-6H3/t17-,19-,20+,22-,23+,24-,26-,28+,29-,30+/m1/s1

Molecular Properties:
- Polar Surface Area: 151.0 Ų
- LogP: 1.3