Molecule ID: 25053151

IUPAC Name: (11S,15R)-7,20-dichloro-11,15-dihydroxy-23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,17(22),18,20-octaene-12,14-dione

Description: The molecule is 8a,13-dihydrobenzo[2,3]pyrrolo[3',4':5,6]indolizino[8,7-b]indole-6,8(5aH,7H)-dione which is substituted by chlorines at positions 2 and 10, hydroxy groups at positions 5a and 8a, a methoxy group at position 14, and a methyl group at position 7 (the 5aR,8aS diastereoisomer). It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heterohexacyclic compound, an organochlorine compound, a dicarboximide, a tertiary alcohol and a diol.

SMILES: COc1c2n(c3ccc(Cl)cc13)[C@]1(O)C(=O)N(C)C(=O)[C@]1(O)c1c-2[nH]c2ccc(Cl)cc12

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

InChI: InChI=1S/C22H15Cl2N3O5/c1-26-19(28)21(30)15-11-7-9(23)3-5-13(11)25-16(15)17-18(32-2)12-8-10(24)4-6-14(12)27(17)22(21,31)20(26)29/h3-8,25,30-31H,1-2H3/t21-,22+/m1/s1

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 2.4