Molecule ID: 10748327

IUPAC Name: (1S,3S,6'R,7S,8E,15R,16R,17S,18R,19R,20S,21R,22E,26S,28R,30R)-17-[(2S,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-3,15,16,18,20,21-hexahydroxy-6'-[(2R)-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 macrolide antibiotic that was originally isolated from the culture broths of Streptomyces hygroscopicus var. ossamyceticus. It has a role as an antineoplastic agent and a bacterial metabolite. It is a macrolide antibiotic, a spiroketal, a cyclic hemiketal, a secondary alcohol, a tertiary alcohol and an organic heterotetracyclic compound.

SMILES: CC[C@@H](O)C[C@H]1CCC[C@@]2(C[C@@H]3OC(=O)/C=C/[C@@](C)(O)[C@@H](O)[C@H](C)[C@@H](O)[C@H](O[C@H]4CC[C@H](N(C)C)[C@H](C)O4)[C@@H](O)[C@](C)(O)CCCCC/C=C/[C@@H]4CC(C)(C)O[C@@]4(O)C[C@H](O2)[C@H]3C)O1

SELFIES: [C][C][C@@H1][Branch1][C][O][C][C@H1][C][C][C][C@@][Branch2][Branch2][Ring1][C][C@@H1][O][C][=Branch1][C][=O][/C][=C][/C@@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][O][C@H1][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Branch1][C][C][O][Ring1][#Branch2][C@@H1][Branch1][C][O][C@][Branch1][C][C][Branch1][C][O][C][C][C][C][C][/C][=C][/C@@H1][C][C][Branch1][C][C][Branch1][C][C][O][C@@][Ring1][#Branch1][Branch1][C][O][C][C@H1][Branch1][Branch1][O][Ring2][Branch1][Ring2][C@H1][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+/t30-,31+,32-,33+,34+,35+,36-,37-,38-,40-,41+,42-,43-,44+,46+,47+,48+,49-/m0/s1

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