Molecule ID: 10412012

IUPAC Name: [(1R,4S,5S,12R,15S,16S)-16-hydroxy-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.01,14.03,12.04,10.015,21]tetracosa-6,9,17,20-tetraen-5-yl] acetate

Description: The molecule is an organic heterohexacyclic compound with antiviral and antibiotic properties that is isolated from Amauroascus aureus. It has a role as a fungal metabolite and an antiviral agent. It is an organic heterohexacyclic compound, an oxacycle, an organic disulfide, a delta-lactam, an organosulfur heterocyclic compound, an acetate ester, a secondary alcohol, an organonitrogen heterocyclic antibiotic and an organooxygen heterocyclic antibiotic.

SMILES: CC(=O)O[C@H]1C=COC=C2C[C@@]34SS[C@]5(CC6=COC=C[C@H](O)[C@H]6N5C3=O)C(=O)N4[C@@H]21

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

InChI: InChI=1S/C20H18N2O7S2/c1-10(23)29-14-3-5-28-9-12-7-20-17(25)21-15-11(8-27-4-2-13(15)24)6-19(21,30-31-20)18(26)22(20)16(12)14/h2-5,8-9,13-16,24H,6-7H2,1H3/t13-,14-,15-,16-,19+,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 156.0 Ų
- LogP: -1.4