(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[4-(2-hydroxyethyloxy)phenyl]-5'-(4-oxidanylbut-1-ynyl)-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'-(4-oxidanylbut-1-ynyl)-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'-(4-hydroxybut-1-ynyl)-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'-(4-hydroxybut-1-ynyl)-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'-(4-hydroxybut-1-ynyl)-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'-(4-hydroxybut-1-ynyl)-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: C54H43N5O11S MolecularWeight: 970.01112

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2C(OC(=O)C3N2C(C4(C3C(=O)NC5=NC6=CC=CC=C6S5)C7=C(C=CC(=C7)C#CCCO)N(C4=O)C(=O)OCC8=CC=C(C=C8)[N+](=O)[O-])C9=CC=C(C=C9)OCCO)C1=CC=CC=C1

Isomeric SMILES

C1=CC=C(C=C1)[C@H]2[C@H](OC(=O)[C@H]3N2[C@@H]([C@@]4([C@@H]3C(=O)NC5=NC6=CC=CC=C6S5)C7=C(C=CC(=C7)C#CCCO)N(C4=O)C(=O)OCC8=CC=C(C=C8)[N+](=O)[O-])C9=CC=C(C=C9)OCCO)C1=CC=CC=C1

InChI

InChI=1S/C54H43N5O11S/c60-28-10-9-11-33-20-27-42-40(31-33)54(51(64)57(42)53(65)69-32-34-18-23-38(24-19-34)59(66)67)44(49(62)56-52-55-41-16-7-8-17-43(41)71-52)46-50(63)70-47(36-14-5-2-6-15-36)45(35-12-3-1-4-13-35)58(46)48(54)37-21-25-39(26-22-37)68-30-29-61/h1-8,12-27,31,44-48,60-61H,10,28-30,32H2,(H,55,56,62)/t44-,45-,46-,47+,48+,54-/m0/s1