Molecule ID: 11562436

IUPAC Name: (1S,2R,5R,6S,12R,13R,14S,16R)-14-(dimethylamino)-5,12,13-trihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-4-one

Description: The molecule is a member of the class of cortistatins that is cortistatin C in which the hydrogen at position 17 has been replaced by a hydroxy group. It is a member of cortistatins, a cyclic ketone, a diol, a secondary alcohol, a tertiary alcohol and a tertiary alpha-hydroxy ketone. It derives from a cortistatin C.

SMILES: CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@@]2(C)[C@H]4CC(=O)[C@]2(O)c2ccc4ccncc4c2)C=C3[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C30H34N2O5/c1-27-8-6-19-13-21-25(34)26(35)22(32(2)3)15-28(21)9-10-29(19,37-28)23(27)14-24(33)30(27,36)20-5-4-17-7-11-31-16-18(17)12-20/h4-7,11-13,16,22-23,25-26,34-36H,8-10,14-15H2,1-3H3/t22-,23+,25+,26+,27-,28+,29+,30+/m0/s1

Molecular Properties:
- Polar Surface Area: 103.0 Ų
- LogP: 0.7