Molecule ID: 11212525

IUPAC Name: [(1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(E)-6-methylhept-2-en-2-yl]cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

Description: The molecule is an enoate ester obtained by formal condensation of the hydroxy function of (1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanol with the carboxy group of 4-methoxycinnamic acid. It has a role as an angiogenesis inhibitor. It is an enoate ester and an aldehyde. It derives from a fumagalone, a (1S,2S,3S)-3-methoxy-2-[(2E)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde and a 4-methoxycinnamic acid.

SMILES: COc1ccc(/C=C/C(=O)O[C@@H]2CC[C@H](C=O)[C@@H](/C(C)=C/CCC(C)C)[C@@H]2OC)cc1

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

InChI: InChI=1S/C26H36O5/c1-18(2)7-6-8-19(3)25-21(17-27)12-15-23(26(25)30-5)31-24(28)16-11-20-9-13-22(29-4)14-10-20/h8-11,13-14,16-18,21,23,25-26H,6-7,12,15H2,1-5H3/b16-11+,19-8+/t21-,23-,25-,26-/m1/s1

Molecular Properties:
- Polar Surface Area: 61.8 Ų
- LogP: 5.6