Molecule ID: 24771811

IUPAC Name: (2S,3S,4S)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-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 perfluoro-2-hydroxypropan-2-yl groups, respectively. It has a role as an angiogenesis inhibitor. It is an organofluorine compound and an alicyclic ketone. It derives from a fumagalone.

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

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

InChI: InChI=1S/C18H26F6O3/c1-10(2)6-5-7-11(3)14-12(8-9-13(25)15(14)27-4)16(26,17(19,20)21)18(22,23)24/h7,10,12,14-15,26H,5-6,8-9H2,1-4H3/b11-7+/t12-,14+,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: 5.2