Molecule ID: 6448837

IUPAC Name: (8E,22E)-3,15,16,17,18,20,21-heptahydroxy-6'-(2-hydroxybutyl)-5,5,15,19,21,30-hexamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one

Description: The molecule is a 24-membered macrolide antibiotic isolated from the fermentation broth of Streptomyces sp.NK154183. It exhibits antifungal and antitumour activity against the human colon adenocarcinoma. It has a role as a metabolite, an antineoplastic agent and an antifungal agent. It is a macrolide antibiotic, a secondary alcohol, a tertiary alcohol, a cyclic hemiketal and a spiroketal.

SMILES: CCC(O)CC1CCCC2(CC3OC(=O)/C=C/C(C)(O)C(O)C(C)C(O)C(O)C(O)C(C)(O)CCCCC/C=C/C4CC(C)(C)OC4(O)CC(O2)C3C)O1

SELFIES: [C][C][C][Branch1][C][O][C][C][C][C][C][C][Branch2][=Branch1][S][C][C][O][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][O][C][C][C][C][C][/C][=C][/C][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][Branch1][C][O][C][C][Branch1][Branch1][O][Ring2][Ring2][#Branch2][C][Ring2][Ring2][=Branch2][C][O][Ring2][Ring2][P]

InChI: InChI=1S/C41H70O13/c1-8-28(42)21-29-16-14-19-40(52-29)23-30-25(2)31(53-40)24-41(50)27(22-37(4,5)54-41)15-12-10-9-11-13-18-38(6,48)36(47)34(45)33(44)26(3)35(46)39(7,49)20-17-32(43)51-30/h12,15,17,20,25-31,33-36,42,44-50H,8-11,13-14,16,18-19,21-24H2,1-7H3/b15-12+,20-17+

Molecular Properties:
- Polar Surface Area: 216.0 Ų
- LogP: 3.2