(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[2-(2-hydroxyethyloxy)phenyl]-1,2'-bis(oxidanylidene)-3,4-diphenyl-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

Systemtic Name: (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[2-(2-hydroxyethyloxy)phenyl]-1,2'-bis(oxidanylidene)-3,4-diphenyl-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate Openeye Name: (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indoline]-1'-carboxylate CAS Name: (3R,4S,6R,7R,8S,8aS)-8-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-oxomethyl]-5'-[2-(1-cyclohexenyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]carboxylic acid (4-nitrophenyl)methyl ester IUPAC Name: (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate Traditional Name: (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-diketo-3,4-diphenyl-8-(4-piperonylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indoline]-1'-carboxylic acid (4-nitrobenzyl) ester Formula: C63H57N5O12 MolecularWeight: 1076.15298

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=CC1)C#CC2=CC3=C(C=C2)N(C(=O)C34C(C5C(=O)OC(C(N5C4C6=CC=CC=C6OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)N9CCN(CC9)CC1=CC2=C(C=C1)OCO2)C(=O)OCC1=CC=C(C=C1)[N+](=O)[O-]

Isomeric SMILES

C1CCC(=CC1)C#CC2=CC3=C(C=C2)N(C(=O)[C@]34[C@@H]([C@H]5C(=O)O[C@@H]([C@@H](N5[C@@H]4C6=CC=CC=C6OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)N9CCN(CC9)CC1=CC2=C(C=C1)OCO2)C(=O)OCC1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C63H57N5O12/c69-34-35-76-51-19-11-10-18-48(51)58-63(49-36-42(21-20-41-12-4-1-5-13-41)24-28-50(49)66(61(63)72)62(73)77-39-43-22-26-47(27-23-43)68(74)75)54(59(70)65-32-30-64(31-33-65)38-44-25-29-52-53(37-44)79-40-78-52)56-60(71)80-57(46-16-8-3-9-17-46)55(67(56)58)45-14-6-2-7-15-45/h2-3,6-12,14-19,22-29,36-37,54-58,69H,1,4-5,13,30-35,38-40H2/t54-,55-,56-,57+,58+,63-/m0/s1