Molecule ID: 70697954

IUPAC Name: (1R,4S,5R,8R,10S,13R,14R,18S,19R,20S)-4,5,9,9,13,19,20-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-16-en-22-one

Description: The molecule is a triterpenoid saponin based on a ursane-skeleton isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite. It is a hexacyclic triterpenoid, a triterpenoid saponin, a delta-lactone, an alpha-L-arabinopyranoside, a monosaccharide derivative and a terpene lactone.

SMILES: C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]23CC[C@]1(C)OC3=O

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

InChI: InChI=1S/C35H54O7/c1-19-25-20-8-9-23-31(4)12-11-24(41-28-27(38)26(37)21(36)18-40-28)30(2,3)22(31)10-13-33(23,6)32(20,5)14-16-35(25)17-15-34(19,7)42-29(35)39/h8,19,21-28,36-38H,9-18H2,1-7H3/t19-,21+,22+,23-,24+,25+,26+,27-,28+,31+,32-,33-,34+,35-/m1/s1

Molecular Properties:
- Polar Surface Area: 105.0 Ų
- LogP: 5.2