Molecule ID: 9548829

IUPAC Name: (1S,2S,3S,7R,10S,13S,14R)-1-methyl-14-propan-2-yl-2-propyl-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecane

Description: The molecule is a tetracyclic terpene alkaloid and the parent compound of the daphnane subgroup of the squalene-derived Daphniphyllium alkaloids. It is a diterpene alkaloid and a terpene alkaloid fundamental parent.

SMILES: CCC[C@@]12[C@@H]3[C@@H](C(C)C)CC[C@@]1(C)[C@@H]1CC[C@@]4(CCC[C@H]42)N3C1

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

InChI: InChI=1S/C22H37N/c1-5-10-22-18-7-6-11-21(18)13-8-16-14-23(21)19(22)17(15(2)3)9-12-20(16,22)4/h15-19H,5-14H2,1-4H3/t16-,17-,18-,19+,20+,21-,22-/m1/s1

Molecular Properties:
- Polar Surface Area: 3.2 Ų
- LogP: 6.1