[(3S,6S)-6-[[(E,2R,3R,4S,5R)-8-iodanyl-2-methoxy-3,4,5-tris(oxidanyl)non-6-enoyl]amino]-1-methyl-7-oxidanylidene-azepan-3-yl] tridecanoate

Systemtic Name: [(3S,6S)-6-[[(E,2R,3R,4S,5R)-8-iodanyl-2-methoxy-3,4,5-tris(oxidanyl)non-6-enoyl]amino]-1-methyl-7-oxidanylidene-azepan-3-yl] tridecanoate Openeye Name: [(3S,6S)-1-methyl-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-8-iodo-2-methoxy-non-6-enoyl]amino]azepan-3-yl] tridecanoate CAS Name: tridecanoic acid [(3S,6S)-1-methyl-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-8-iodo-2-methoxy-1-oxonon-6-enyl]amino]-3-azepanyl] ester IUPAC Name: [(3S,6S)-1-methyl-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-8-iodo-2-methoxynon-6-enoyl]amino]azepan-3-yl] tridecanoate Traditional Name: tridecanoic acid [(3S,6S)-7-keto-1-methyl-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-8-iodo-2-methoxy-non-6-enoyl]amino]azepan-3-yl] ester Formula: C30H53IN2O8 MolecularWeight: 696.65489

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC(=O)OC1CCC(C(=O)N(C1)C)NC(=O)C(C(C(C(C=CC(C)I)O)O)O)OC

Isomeric SMILES

CCCCCCCCCCCCC(=O)O[C@H]1CC[C@@H](C(=O)N(C1)C)NC(=O)[C@@H]([C@@H]([C@H]([C@@H](/C=C/C(C)I)O)O)O)OC

InChI

InChI=1S/C30H53IN2O8/c1-5-6-7-8-9-10-11-12-13-14-15-25(35)41-22-17-18-23(30(39)33(3)20-22)32-29(38)28(40-4)27(37)26(36)24(34)19-16-21(2)31/h16,19,21-24,26-28,34,36-37H,5-15,17-18,20H2,1-4H3,(H,32,38)/b19-16+/t21?,22-,23-,24+,26-,27+,28+/m0/s1