Molecule ID: 10766158

IUPAC Name: (1S,4S,5R,8R,10R,13S,14R,17S,18R)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one

Description: The molecule is a terpene lactone that is 13,28-epoxyolean-11-en-28-one substituted by an alpha-hydroxy group at position 3. It has been isolated from the leaves and twigs of Fatsia polycarpa. It has a role as a metabolite and a plant metabolite. It is a hexacyclic triterpenoid, a terpene lactone and a secondary alcohol. It derives from a hydride of an oleanane.

SMILES: CC1(C)CC[C@@]23CC[C@]4(C)[C@@](C=C[C@@H]5[C@@]6(C)CC[C@@H](O)C(C)(C)[C@@H]6CC[C@]54C)(OC2=O)[C@@H]3C1

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

InChI: InChI=1S/C30H46O3/c1-24(2)14-16-29-17-15-28(7)27(6)12-8-19-25(3,4)22(31)10-11-26(19,5)20(27)9-13-30(28,21(29)18-24)33-23(29)32/h9,13,19-22,31H,8,10-12,14-18H2,1-7H3/t19-,20+,21+,22+,26-,27+,28-,29-,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: 7.1