Molecule ID: 448013

IUPAC Name: (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

Description: The molecule is an epithilone that is epithilone D in which the double bond in the macrocyclic ring has been oxidised to the corresponding epoxide (the S,S stereoisomer). It has a role as an apoptosis inducer, an antineoplastic agent and a microtubule-stabilising agent. It is an epothilone and an epoxide.

SMILES: C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1

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

InChI: InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 138.0 Ų
- LogP: 4.2