(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[4-(2-hydroxyethyloxy)phenyl]-5'-[2-(1-oxidanylcycloheptyl)ethynyl]-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-(1,3-benzothiazol-2-ylcarbamoyl)-6-[4-(2-hydroxyethyloxy)phenyl]-5'-[2-(1-oxidanylcycloheptyl)ethynyl]-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-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(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-[(1,3-benzothiazol-2-ylamino)-oxomethyl]-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(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-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(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)-8-(1,3-benzothiazol-2-ylcarbamoyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-diketo-3,4-diphenyl-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indoline]-1'-carboxylic acid (4-nitrobenzyl) ester Formula: C59H51N5O11S MolecularWeight: 1038.12814

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCC(CC1)(C#CC2=CC3=C(C=C2)N(C(=O)C34C(C5C(=O)OC(C(N5C4C6=CC=C(C=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NC9=NC1=CC=CC=C1S9)C(=O)OCC1=CC=C(C=C1)[N+](=O)[O-])O

Isomeric SMILES

C1CCCC(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=C(C=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NC9=NC1=CC=CC=C1S9)C(=O)OCC1=CC=C(C=C1)[N+](=O)[O-])O

InChI

InChI=1S/C59H51N5O11S/c65-33-34-73-43-26-22-41(23-27-43)52-59(44-35-37(29-32-58(70)30-11-1-2-12-31-58)21-28-46(44)62(55(59)68)57(69)74-36-38-19-24-42(25-20-38)64(71)72)48(53(66)61-56-60-45-17-9-10-18-47(45)76-56)50-54(67)75-51(40-15-7-4-8-16-40)49(63(50)52)39-13-5-3-6-14-39/h3-10,13-28,35,48-52,65,70H,1-2,11-12,30-31,33-34,36H2,(H,60,61,66)/t48-,49-,50-,51+,52+,59-/m0/s1