Molecule ID: 6437358

IUPAC Name: (1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-10-hydroxy-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione

Description: The molecule is an macrolide antibiotic isolated from the pathogenic plant fungus Rhizopus microsporus. It also exhibits antitumour and antimitotic activity. It has a role as an antineoplastic agent, a metabolite and an antimitotic. It is a macrolide antibiotic, an epoxide and a member of 1,3-oxazoles.

SMILES: CO[C@@H](/C(C)=C/C=C/C(C)=C/c1coc(C)n1)[C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2/C=C/[C@@H](C)[C@H]2C[C@H](CC(=O)O2)C[C@@H]2O[C@H]2C(=O)O1

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

InChI: InChI=1S/C35H47NO9/c1-19(13-25-18-41-23(5)36-25)9-8-10-21(3)32(40-7)22(4)27-17-29(37)35(6)30(45-35)12-11-20(2)26-14-24(16-31(38)42-26)15-28-33(43-28)34(39)44-27/h8-13,18,20,22,24,26-30,32-33,37H,14-17H2,1-7H3/b9-8+,12-11+,19-13+,21-10+/t20-,22+,24+,26-,27+,28+,29+,30-,32+,33-,35-/m1/s1

Molecular Properties:
- Polar Surface Area: 133.0 Ų
- LogP: 5.5