Molecule ID: 636694

IUPAC Name: (1R,2R,5S,7S,10R,11S,14R,15R,20R)-1,2,10,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosan-18-one

Description: The molecule is a hopanoid that is hopan-3-one substituted by an epoxy group across positions 17 and 21. It has been isolated from the bark of Cupania cinerea. It has a role as a plant metabolite. It is a hopanoid, a cyclic terpene ketone and an epoxide.

SMILES: CC(C)[C@@]12CC[C@]3(C)[C@H]4CC[C@@H]5[C@@]6(C)CCC(=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC[C@@]13O2

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

InChI: InChI=1S/C30H48O2/c1-19(2)29-17-15-28(8)22-10-9-21-25(5)13-12-23(31)24(3,4)20(25)11-14-26(21,6)27(22,7)16-18-30(28,29)32-29/h19-22H,9-18H2,1-8H3/t20-,21+,22-,25-,26+,27+,28+,29-,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 29.6 Ų
- LogP: 7.8