(2S,3S,4S,5R,6S)-6-[4-[[2-[[4-[bis(2-chloroethyl)amino]phenoxy]carbonyl-methyl-amino]ethyl-methyl-carbamoyl]oxymethyl]-2-nitro-phenoxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

Systemtic Name: (2S,3S,4S,5R,6S)-6-[4-[[2-[[4-[bis(2-chloroethyl)amino]phenoxy]carbonyl-methyl-amino]ethyl-methyl-carbamoyl]oxymethyl]-2-nitro-phenoxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid Openeye Name: (2S,3S,4S,5R,6S)-6-[4-[[2-[[4-[bis(2-chloroethyl)amino]phenoxy]carbonyl-methyl-amino]ethyl-methyl-carbamoyl]oxymethyl]-2-nitro-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid CAS Name: (2S,3S,4S,5R,6S)-6-[4-[[[2-[[[4-[bis(2-chloroethyl)amino]phenoxy]-oxomethyl]-methylamino]ethyl-methylamino]-oxomethoxy]methyl]-2-nitrophenoxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-[[2-[[4-[bis(2-chloroethyl)amino]phenoxy]carbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid Traditional Name: (2S,3S,4S,5R,6S)-6-[4-[[2-[[4-[bis(2-chloroethyl)amino]phenoxy]carbonyl-methyl-amino]ethyl-methyl-carbamoyl]oxymethyl]-2-nitro-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid Formula: C29H36Cl2N4O13 MolecularWeight: 719.52114

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCN(C)C(=O)OC1=CC=C(C=C1)N(CCCl)CCCl)C(=O)OCC2=CC(=C(C=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O)[N+](=O)[O-]

Isomeric SMILES

CN(CCN(C)C(=O)OC1=CC=C(C=C1)N(CCCl)CCCl)C(=O)OCC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)[N+](=O)[O-]

InChI

InChI=1S/C29H36Cl2N4O13/c1-32(13-14-33(2)29(42)46-19-6-4-18(5-7-19)34(11-9-30)12-10-31)28(41)45-16-17-3-8-21(20(15-17)35(43)44)47-27-24(38)22(36)23(37)25(48-27)26(39)40/h3-8,15,22-25,27,36-38H,9-14,16H2,1-2H3,(H,39,40)/t22-,23-,24+,25-,27+/m0/s1