Molecule ID: 11109831

IUPAC Name: (1R,2S,5S,6S,9R,12S,13S,16S,18S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-7-en-16-amine

Description: The molecule is a steroid alkaloid isolated from Wrightia javanica and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a steroid alkaloid, an organic heteropentacyclic compound, a primary amino compound and an organonitrogen heterocyclic compound.

SMILES: C[C@@H]1N=C[C@]23CC[C@H]4[C@@H](CC[C@H]5C[C@@H](N)CC[C@@]54C)[C@@H]2CC[C@H]13

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

InChI: InChI=1S/C21H34N2/c1-13-17-5-6-19-16-4-3-14-11-15(22)7-9-20(14,2)18(16)8-10-21(17,19)12-23-13/h12-19H,3-11,22H2,1-2H3/t13-,14-,15-,16+,17+,18-,19-,20-,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 38.4 Ų
- LogP: 3.7