Molecule ID: 54686377

IUPAC Name: (3'S,4'S,6S,9'S)-3',4',8',9',12',14'-hexahydroxy-16'-methoxy-1,5,5-trimethyl-6',10'-dioxospiro[cyclohexene-6,18'-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),7,12,14,16-hexaene]-7'-carboxamide

Description: The molecule is a tetracycline-like polyketide antibiotic that is produced by several species of Penicillium and Aspergillus. It has a role as an antimicrobial agent, a fungal metabolite, an EC 2.5.1.31 {ditrans,polycis-undecaprenyl-diphosphate synthase [(2E,6E)-farnesyl-diphosphate specific]} inhibitor and an antineoplastic agent. It is an organic polycyclic compound, a polyketide, an enone, an enamide, an enol, a spiro compound, an aromatic ether, a polyphenol, an aromatic ketone, a cyclic ketone, a tertiary alcohol, a secondary alcohol, a tertiary alpha-hydroxy ketone and a primary carboxamide.

SMILES: COc1cc(O)c2c(O)c3c(c4c2c1[C@]1(C4)C(C)=CCCC1(C)C)[C@H](O)[C@@]1(O)CC(=O)C(C(=N)O)=C(O)[C@@]1(O)C3=O

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

InChI: InChI=1S/C30H31NO10/c1-11-6-5-7-27(2,3)28(11)9-12-16-18(13(32)8-15(41-4)21(16)28)22(34)20-17(12)23(35)29(39)10-14(33)19(26(31)38)24(36)30(29,40)25(20)37/h6,8,23,32,34-36,39-40H,5,7,9-10H2,1-4H3,(H2,31,38)/t23-,28-,29-,30+/m0/s1

Molecular Properties:
- Polar Surface Area: 208.0 Ų
- LogP: 2.3