Molecule ID: 12302400

IUPAC Name: (4aS,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde

Description: The molecule is a pentacyclic triterpenoid with formula C30H48O2, originally isolated from the leaves of Syzygium formosanum. It has a role as a plant metabolite and an antibacterial agent. It is a pentacyclic triterpenoid, a cyclic terpene ketone and an aliphatic aldehyde. It derives from a hydride of a friedelane.

SMILES: C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C=O)CC[C@]12C

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

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

Molecular Properties:
- Polar Surface Area: 34.1 Ų
- LogP: 8.1