Molecule ID: 25058085

IUPAC Name: methyl (1R,12S,13R,15R,20R)-12-ethyl-4-hydroxy-5-methoxy-16-oxo-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate

Description: The molecule is an indole alkaloid that is jerantinine C substituted by an epoxy group across positions 14 and 15. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an aromatic ether, an indole alkaloid, a lactam, an epoxide, a member of phenols, a methyl ester and an organic heterohexacyclic compound. It derives from a jerantinine C.

SMILES: CC[C@@]12CC(C(=O)OC)=C3Nc4cc(OC)c(O)cc4[C@@]34CCN(C(=O)[C@@H]3O[C@@H]31)[C@@H]24

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

InChI: InChI=1S/C22H24N2O6/c1-4-21-9-10(19(27)29-3)16-22(11-7-13(25)14(28-2)8-12(11)23-16)5-6-24(20(21)22)18(26)15-17(21)30-15/h7-8,15,17,20,23,25H,4-6,9H2,1-3H3/t15-,17+,20+,21-,22+/m1/s1

Molecular Properties:
- Polar Surface Area: 101.0 Ų
- LogP: 1.6