Molecule ID: 11460189

IUPAC Name: (2S,3S,4S)-4-acetyl-2-methoxy-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one

Description: The molecule is an alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and acetyl groups, respectively. It has a role as an angiogenesis inhibitor. It derives from a fumagalone.

SMILES: CO[C@@H]1C(=O)CC[C@H](C(C)=O)[C@H]1/C(C)=C/CCC(C)C

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

InChI: InChI=1S/C17H28O3/c1-11(2)7-6-8-12(3)16-14(13(4)18)9-10-15(19)17(16)20-5/h8,11,14,16-17H,6-7,9-10H2,1-5H3/b12-8+/t14-,16-,17-/m1/s1

Molecular Properties:
- Polar Surface Area: 43.4 Ų
- LogP: 3.2