Molecule ID: 117704159

IUPAC Name: [2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

Description: The molecule is a homoisoflavonoid that is cremastranone in which the phenolic hydroxy of the 3-hydroxy-4-methoxybenzyl group has undergone formal esterification with N-Boc-L-phenylalanine and in which both of the remaining hydroxy groups have undergone O-methylation. It has a role as a pharmaceutical and an angiogenesis inhibitor. It is a homoisoflavonoid, a carbamate ester, a L-phenylalanine derivative, an aromatic ether and a semisynthetic derivative. It derives from a cremastranone.

SMILES: COc1ccc(CC2COc3cc(OC)c(OC)c(OC)c3C2=O)cc1OC(=O)[C@H](Cc1ccccc1)N=C(O)OC(C)(C)C

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

InChI: InChI=1S/C34H39NO10/c1-34(2,3)45-33(38)35-23(16-20-11-9-8-10-12-20)32(37)44-25-17-21(13-14-24(25)39-4)15-22-19-43-26-18-27(40-5)30(41-6)31(42-7)28(26)29(22)36/h8-14,17-18,22-23H,15-16,19H2,1-7H3,(H,35,38)/t22?,23-/m0/s1

Molecular Properties:
- Polar Surface Area: 128.0 Ų
- LogP: 5.7