Molecule ID: 108152

IUPAC Name: methyl (15S,16R,18R)-16-methoxy-4,15-dimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate

Description: The molecule is an organic heterooctacyclic compound that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of methyl (3R)-3-methoxy-2-methyltetrahydrofuran-3-carboxylate (the 2S,3R,5R product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1-methyl-1,5-dihydro-2H-pyrrol-2-one. It has a role as an EC 2.7.11.12 (cGMP-dependent protein kinase) inhibitor. It is a gamma-lactam, an organic heterooctacyclic compound, a methyl ester, a hemiaminal and an indolocarbazole.

SMILES: COC(=O)[C@@]1(OC)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N(C)C4

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

InChI: InChI=1S/C29H25N3O5/c1-28-29(36-4,27(34)35-3)13-20(37-28)31-18-11-7-5-9-15(18)22-23-17(14-30(2)26(23)33)21-16-10-6-8-12-19(16)32(28)25(21)24(22)31/h5-12,20H,13-14H2,1-4H3/t20-,28+,29+/m1/s1

Molecular Properties:
- Polar Surface Area: 74.9 Ų
- LogP: 3.5