Molecule ID: 70697847

IUPAC Name: methyl (2R,4S,5R)-5-(2-methylheptyl)-2-(1H-pyrrol-2-yl)-1,3-oxazinane-4-carboxylate

Description: The molecule is an oxazinane alkaloid that is methyl (4S)-1,3-oxazinane-4-carboxylate substituted by a (1H-pyrrol-2-yl group at position 2 and a 2-methylheptyl group at position 5. Isolated from Celastrus angulatus, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of pyrroles, an alkaloid, an oxazinane and a methyl ester.

SMILES: CCCCCC(C)C[C@H]1CO[C@H](c2ccc[nH]2)N[C@@H]1C(=O)OC

SELFIES: [C][C][C][C][C][C][Branch1][C][C][C][C@H1][C][O][C@H1][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][N][C@@H1][Ring1][O][C][=Branch1][C][=O][O][C]

InChI: InChI=1S/C18H30N2O3/c1-4-5-6-8-13(2)11-14-12-23-17(15-9-7-10-19-15)20-16(14)18(21)22-3/h7,9-10,13-14,16-17,19-20H,4-6,8,11-12H2,1-3H3/t13?,14-,16-,17+/m0/s1

Molecular Properties:
- Polar Surface Area: 63.4 Ų
- LogP: 3.9