Molecule ID: 9849735

IUPAC Name: [(3aR,6E,9S,9aR,10R,11aS)-6-[[bis(prop-2-enyl)amino]methylidene]-5-hydroxy-9-(methoxymethyl)-9a,11a-dimethyl-1,4,7-trioxo-2,3,3a,9,10,11-hexahydroindeno[4,5-h]isochromen-10-yl] acetate

Description: The molecule is an organic heterotetracyclic compound that is obtained from wortmanin via aminolysis of its furan ring by diallyl amine. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is an organic heterotetracyclic compound, a delta-lactone, an acetate ester and a tertiary amino compound. It derives from a wortmannin.

SMILES: C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C

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

InChI: InChI=1S/C29H35NO8/c1-7-11-30(12-8-2)14-17-23-26(34)25(33)22-18-9-10-20(32)28(18,4)13-19(37-16(3)31)24(22)29(23,5)21(15-36-6)38-27(17)35/h7-8,14,18-19,21,34H,1-2,9-13,15H2,3-6H3/b17-14+/t18-,19+,21+,28-,29-/m0/s1

Molecular Properties:
- Polar Surface Area: 119.0 Ų
- LogP: 1.7