[(1S,3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-7-oxidanylidene-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-1-yl] 4-[bis(2-chloroethyl)amino]benzoate

Systemtic Name: [(1S,3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-7-oxidanylidene-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-1-yl] 4-[bis(2-chloroethyl)amino]benzoate Openeye Name: [(1S,3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-7-oxo-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-1-yl] 4-[bis(2-chloroethyl)amino]benzoate CAS Name: 4-[bis(2-chloroethyl)amino]benzoic acid [(1S,3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-7-oxo-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-1-yl] ester IUPAC Name: [(1S,3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-7-oxo-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-1-yl] 4-[bis(2-chloroethyl)amino]benzoate Traditional Name: 4-[bis(2-chloroethyl)amino]benzoic acid [(1S,3aS,3bR,10aR,10bS,12aS)-7-keto-10a,12a-dimethyl-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-1-yl] ester Formula: C30H40Cl2N2O3 MolecularWeight: 547.5562

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC3C(C1CCC2OC(=O)C4=CC=C(C=C4)N(CCCl)CCCl)CCC5=CC(=O)NCCC35C

Isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)C4=CC=C(C=C4)N(CCCl)CCCl)CCC5=CC(=O)NCC[C@]35C

InChI

InChI=1S/C30H40Cl2N2O3/c1-29-13-16-33-27(35)19-21(29)5-8-23-24-9-10-26(30(24,2)12-11-25(23)29)37-28(36)20-3-6-22(7-4-20)34(17-14-31)18-15-32/h3-4,6-7,19,23-26H,5,8-18H2,1-2H3,(H,33,35)/t23-,24-,25-,26-,29-,30-/m0/s1