Molecule ID: 76958644

IUPAC Name: (1R,4E,5'S,6S,6'S,7R,8S,10R,11S,12S,14S,15S,16R,18E,20E,22R,25S,27R,28S,29R)-22-ethyl-7,11,15-trihydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione

Description: The molecule is an oligomycin with formula C45H74O10 that is oligomycin A in which the hydroxy group that is alpha- to a macrolide keto group has been replaced by a hydrogen. It is an inhibitor of the mitochondrial F1F0 ATP synthase. It has a role as an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor. It is an oligomycin, a tetrol and a diketone.

SMILES: CC[C@H]1/C=C/C=C/C[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O[C@@H]2[C@H](C)[C@H](CC1)O[C@]1(CC[C@H](C)[C@H](C[C@@H](C)O)O1)[C@H]2C

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

InChI: InChI=1S/C45H74O10/c1-12-35-17-15-13-14-16-26(3)39(48)30(7)41(50)32(9)43(52)33(10)42(51)31(8)40(49)27(4)18-21-38(47)53-44-29(6)36(20-19-35)54-45(34(44)11)23-22-25(2)37(55-45)24-28(5)46/h13-15,17-18,21,25-37,39-40,43-44,46,48-49,52H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26+,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,39-,40+,43-,44+,45-/m0/s1

Molecular Properties:
- Polar Surface Area: 160.0 Ų
- LogP: 8.0