Molecule ID: 25053150

IUPAC Name: (11R)-7,17-dichloro-11-hydroxy-20-methoxy-N-methyl-12-oxo-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,14(19),15,17-octaene-11-carboxamide

Description: The molecule is an organic heteropentacyclic compound that is 7,12-dihydro-6H-pyrido[1,2-a:3,4-b']diindole substituted by chloro groups at positions 2 and 9, a hydroxy group at position 7, a methoxy group at position 13, a N-methyl carbamyl group at position 7 and an oxo group at position 6 (the 7R stereoisomer). It is isolated from the culture broth of Streptomyces uncialis and exhibits cytotoxicity against human breast cancer MCF- cells. It has a role as an antineoplastic agent. It is an organic heteropentacyclic compound, a lactam, an organochlorine compound, a tertiary alcohol, a cladoniamide and a secondary carboxamide.

SMILES: CN=C(O)[C@@]1(O)C(=O)n2c(c(OC)c3cc(Cl)ccc32)-c2[nH]c3ccc(Cl)cc3c21

SELFIES: [C][N][=C][Branch1][C][O][C@@][Branch1][C][O][C][=Branch1][C][=O][N][C][=Branch2][Ring1][Ring1][=C][Branch1][Ring1][O][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][N][C][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][Ring2][Ring1][#Branch2]

InChI: InChI=1S/C21H15Cl2N3O4/c1-24-19(27)21(29)15-11-7-9(22)3-5-13(11)25-16(15)17-18(30-2)12-8-10(23)4-6-14(12)26(17)20(21)28/h3-8,25,29H,1-2H3,(H,24,27)/t21-/m1/s1

Molecular Properties:
- Polar Surface Area: 96.4 Ų
- LogP: 3.9