[(3aR,6R,6aR)-2-[4-[bis(2-chloroethyl)amino]phenyl]-4-[[2-chloroethyl(nitroso)carbamoyl]amino]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-nitrobenzoate

Systemtic Name: [(3aR,6R,6aR)-2-[4-[bis(2-chloroethyl)amino]phenyl]-4-[[2-chloroethyl(nitroso)carbamoyl]amino]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-nitrobenzoate Openeye Name: [(3aR,6R,6aR)-2-[4-[bis(2-chloroethyl)amino]phenyl]-4-[[2-chloroethyl(nitroso)carbamoyl]amino]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [(3aR,6R,6aR)-2-[4-[bis(2-chloroethyl)amino]phenyl]-4-[[[2-chloroethyl(nitroso)amino]-oxomethyl]amino]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl ester IUPAC Name: [(3aR,6R,6aR)-2-[4-[bis(2-chloroethyl)amino]phenyl]-4-[[2-chloroethyl(nitroso)carbamoyl]amino]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [(3aR,6R,6aR)-2-[4-[bis(2-chloroethyl)amino]phenyl]-4-[[2-chloroethyl(nitroso)carbamoyl]amino]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl ester Formula: C26H28Cl3N5O9 MolecularWeight: 660.88762

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C2OC3C(OC(C3O2)NC(=O)N(CCCl)N=O)COC(=O)C4=CC=C(C=C4)[N+](=O)[O-])N(CCCl)CCCl

Isomeric SMILES

C1=CC(=CC=C1C2O[C@@H]3[C@H](OC([C@@H]3O2)NC(=O)N(CCCl)N=O)COC(=O)C4=CC=C(C=C4)[N+](=O)[O-])N(CCCl)CCCl

InChI

InChI=1S/C26H28Cl3N5O9/c27-9-12-32(13-10-28)18-5-3-17(4-6-18)25-42-21-20(15-40-24(35)16-1-7-19(8-2-16)34(38)39)41-23(22(21)43-25)30-26(36)33(31-37)14-11-29/h1-8,20-23,25H,9-15H2,(H,30,36)/t20-,21-,22-,23?,25?/m1/s1