Molecule ID: 70698043

IUPAC Name: methyl 3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2-hydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

Description: The molecule is a polycyclic cage that is the methyl ester derivative of platensimycin B4. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a monosaccharide derivative, a member of phenols, a benzoate ester, a polycyclic cage, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin B4.

SMILES: COC(=O)c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(N=C(O)CC[C@]2(C)C(=O)C=C[C@]34C[C@H]5C[C@H](O[C@@]5(C)C3)[C@H]42)c1O

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

InChI: InChI=1S/C31H39NO12/c1-29(19(34)6-9-31-11-14-10-17(26(29)31)44-30(14,2)13-31)8-7-20(35)32-21-16(5-4-15(22(21)36)27(40)41-3)42-28-25(39)24(38)23(37)18(12-33)43-28/h4-6,9,14,17-18,23-26,28,33,36-39H,7-8,10-13H2,1-3H3,(H,32,35)/t14-,17+,18+,23+,24-,25+,26+,28+,29-,30+,31+/m1/s1

Molecular Properties:
- Polar Surface Area: 201.0 Ų
- LogP: 0.9