[(1S,2R,4aS,5S,8R,8aR)-2-acetyloxy-5-[1-[[2,5-bis(chloranyl)phenyl]methylamino]propan-2-yl]-3,8-dimethyl-8a-oxidanyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (2S,3aR,9bR)-6-chloranyl-5-methyl-9b-oxidanyl-1,2,3,3a-tetrahydropyrrolo[2,3-c][2,1]benzoxazine-2-carboxylate

Systemtic Name: [(1S,2R,4aS,5S,8R,8aR)-2-acetyloxy-5-[1-[[2,5-bis(chloranyl)phenyl]methylamino]propan-2-yl]-3,8-dimethyl-8a-oxidanyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (2S,3aR,9bR)-6-chloranyl-5-methyl-9b-oxidanyl-1,2,3,3a-tetrahydropyrrolo[2,3-c][2,1]benzoxazine-2-carboxylate Openeye Name: [(1S,2R,4aS,5S,8R,8aR)-2-acetoxy-5-[2-[(2,5-dichlorophenyl)methylamino]-1-methyl-ethyl]-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (2S,3aR,9bR)-6-chloro-9b-hydroxy-5-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-c][2,1]benzoxazine-2-carboxylate CAS Name: (2S,3aR,9bR)-6-chloro-9b-hydroxy-5-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-c][2,1]benzoxazine-2-carboxylic acid [(1S,2R,4aS,5S,8R,8aR)-2-acetyloxy-5-[1-[(2,5-dichlorophenyl)methylamino]propan-2-yl]-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] ester IUPAC Name: [(1S,2R,4aS,5S,8R,8aR)-2-acetyloxy-5-[1-[(2,5-dichlorophenyl)methylamino]propan-2-yl]-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (2S,3aR,9bR)-6-chloro-9b-hydroxy-5-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-c][2,1]benzoxazine-2-carboxylate Traditional Name: (2S,3aR,9bR)-6-chloro-9b-hydroxy-5-methyl-1,2,3,3a-tetrahydropyrrolo[2,3-c][2,1]benzoxazine-2-carboxylic acid [(1S,2R,4aS,5S,8R,8aR)-2-acetoxy-5-[2-[(2,5-dichlorobenzyl)amino]-1-methyl-ethyl]-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] ester Formula: C36H44Cl3N3O7 MolecularWeight: 737.10946

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(C2C1(C(C(C(=C2)C)OC(=O)C)OC(=O)C3CC4(C(N3)ON(C5=C4C=CC=C5Cl)C)O)O)C(C)CNCC6=C(C=CC(=C6)Cl)Cl

Isomeric SMILES

C[C@@H]1CC[C@H]([C@@H]2[C@]1([C@H]([C@@H](C(=C2)C)OC(=O)C)OC(=O)[C@@H]3C[C@@]4([C@H](N3)ON(C5=C4C=CC=C5Cl)C)O)O)C(C)CNCC6=C(C=CC(=C6)Cl)Cl

InChI

InChI=1S/C36H44Cl3N3O7/c1-18-13-26-24(19(2)16-40-17-22-14-23(37)10-12-27(22)38)11-9-20(3)36(26,46)32(31(18)47-21(4)43)48-33(44)29-15-35(45)25-7-6-8-28(39)30(25)42(5)49-34(35)41-29/h6-8,10,12-14,19-20,24,26,29,31-32,34,40-41,45-46H,9,11,15-17H2,1-5H3/t19?,20-,24+,26-,29+,31-,32+,34-,35-,36-/m1/s1