[(3S,6S)-6-[[(E,2R,3R,4S,5R)-2-methoxy-8-methyl-3,4,5-tris(oxidanyl)non-6-enoyl]amino]-7-oxidanylidene-azepan-3-yl] 12-methyltridecanoate

Systemtic Name: [(3S,6S)-6-[[(E,2R,3R,4S,5R)-2-methoxy-8-methyl-3,4,5-tris(oxidanyl)non-6-enoyl]amino]-7-oxidanylidene-azepan-3-yl] 12-methyltridecanoate Openeye Name: [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-non-6-enoyl]amino]azepan-3-yl] 12-methyltridecanoate CAS Name: 12-methyltridecanoic acid [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-1-oxonon-6-enyl]amino]-3-azepanyl] ester IUPAC Name: [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] 12-methyltridecanoate Traditional Name: 12-methyltridecanoic acid [(3S,6S)-7-keto-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-non-6-enoyl]amino]azepan-3-yl] ester Formula: C31H56N2O8 MolecularWeight: 584.78494

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCCCCCCCCC(=O)OC1CCC(C(=O)NC1)NC(=O)C(C(C(C(C=CC(C)C)O)O)O)OC

Isomeric SMILES

CC(C)CCCCCCCCCCC(=O)O[C@H]1CC[C@@H](C(=O)NC1)NC(=O)[C@@H]([C@@H]([C@H]([C@@H](/C=C/C(C)C)O)O)O)OC

InChI

InChI=1S/C31H56N2O8/c1-21(2)14-12-10-8-6-7-9-11-13-15-26(35)41-23-17-18-24(30(38)32-20-23)33-31(39)29(40-5)28(37)27(36)25(34)19-16-22(3)4/h16,19,21-25,27-29,34,36-37H,6-15,17-18,20H2,1-5H3,(H,32,38)(H,33,39)/b19-16+/t23-,24-,25+,27-,28+,29+/m0/s1