Molecule ID: 11648913

IUPAC Name: (1R,2S,5R,13S,15R,18S,23R,24S,26R)-13,26-dihydroxy-1,6,6,20,24-pentamethyl-7,22-dioxahexacyclo[13.12.0.02,13.05,11.016,25.018,23]heptacosa-9,11,16(25),19-tetraene-8,21-dione

Description: The molecule is a hexacyclic triterpenoid isolated from the leaves and stems of Kadsura longipedunculata and has been found to exhibit cytotoxicity aganist human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a hexacyclic triterpenoid, a terpene lactone, a tertiary alcohol and a secondary alcohol.

SMILES: CC1=C[C@@H]2CC3=C([C@H](O)C[C@]4(C)[C@H]3C[C@]3(O)C=C5C=CC(=O)OC(C)(C)[C@@H]5CC[C@@H]43)[C@H](C)[C@@H]2OC1=O

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

InChI: InChI=1S/C30H38O6/c1-15-10-18-11-19-21-13-30(34)12-17-6-9-24(32)36-28(3,4)20(17)7-8-23(30)29(21,5)14-22(31)25(19)16(2)26(18)35-27(15)33/h6,9-10,12,16,18,20-23,26,31,34H,7-8,11,13-14H2,1-5H3/t16-,18+,20+,21-,22+,23-,26-,29+,30+/m0/s1

Molecular Properties:
- Polar Surface Area: 93.1 Ų
- LogP: 2.5