Molecule ID: 10054253

IUPAC Name: (13R,20S,21R,24S,25S)-6-amino-7-butan-2-yl-10-chloro-3,24,28-trihydroxy-21-methoxy-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,22,27-octaene-5,26-dione

Description: The molecule is an organic heteroheptacyclic compound isolated from the fermentation culture broth of Actinoplanes sp. It is a broad-spectrum antifungal agent. It has a role as a metabolite and an antifungal agent. It is a member of phenols, an organochlorine compound, a secondary alcohol, a cyclic acetal, an ether, an organic heteroheptacyclic compound, a lactam and a member of hydrazines.

SMILES: CCC(C)c1cc2c(Cl)c3c(c(O)c2c(=O)n1N)-c1c(O)c2c(c4c1[C@@H](C3)OCO4)O[C@H]1[C@@H](C2=O)[C@@H](O)C=C[C@H]1OC

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

InChI: InChI=1S/C30H29ClN2O9/c1-4-10(2)13-7-11-18(30(38)33(13)32)24(35)17-12(23(11)31)8-16-20-21(17)26(37)22-25(36)19-14(34)5-6-15(39-3)27(19)42-29(22)28(20)41-9-40-16/h5-7,10,14-16,19,27,34-35,37H,4,8-9,32H2,1-3H3/t10?,14-,15+,16+,19+,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 161.0 Ų
- LogP: 3.5