Molecule ID: 6448838

IUPAC Name: (8E,22E)-17-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-3,15,16,18,20,21-hexahydroxy-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 antifungal agent and an antineoplastic agent. It is a macrolide antibiotic, a secondary alcohol, a tertiary alcohol, a tertiary amine, a cyclic hemiketal and a spiroketal.

SMILES: CCC(O)CC1CCCC2(CC3OC(=O)/C=C/C(C)(O)C(O)C(C)C(O)C(OC4CCC(N(C)C)C(C)O4)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][Branch2][Ring1][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][Branch2][Ring1][Ring2][O][C][C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][C][C][O][Ring1][#Branch2][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][Branch1][Ring2][C][Ring2][Branch1][Ring1][C][O][Ring2][Branch1][O]

InChI: InChI=1S/C49H85NO14/c1-11-34(51)26-35-19-17-24-48(62-35)28-37-30(2)38(63-48)29-49(58)33(27-45(5,6)64-49)18-15-13-12-14-16-23-46(7,56)44(55)42(61-40-21-20-36(50(9)10)32(4)59-40)41(53)31(3)43(54)47(8,57)25-22-39(52)60-37/h15,18,22,25,30-38,40-44,51,53-58H,11-14,16-17,19-21,23-24,26-29H2,1-10H3/b18-15+,25-22+

Molecular Properties:
- Polar Surface Area: 217.0 Ų
- LogP: 4.7