(3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethyloxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-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]-8-carboxylic acid

Systemtic Name: (3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethyloxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-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]-8-carboxylic acid Openeye Name: (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenyl-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indoline]-8-carboxylic acid CAS Name: (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxy-oxomethyl]-1,2'-dioxo-3,4-diphenyl-8-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]carboxylic acid IUPAC Name: (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid Traditional Name: (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-diketo-1'-(4-nitrobenzyl)oxycarbonyl-3,4-diphenyl-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indoline]-8-carboxylic acid Formula: C47H39N3O12 MolecularWeight: 837.82546

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2C(OC(=O)C3N2C(C4(C3C(=O)O)C5=C(C=CC(=C5)C#CCCO)N(C4=O)C(=O)OCC6=CC=C(C=C6)[N+](=O)[O-])C7=CC=C(C=C7)OCCO)C8=CC=CC=C8

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)O)C5=C(C=CC(=C5)C#CCCO)N(C4=O)C(=O)OCC6=CC=C(C=C6)[N+](=O)[O-])C7=CC=C(C=C7)OCCO)C8=CC=CC=C8

InChI

InChI=1S/C47H39N3O12/c51-24-8-7-9-29-16-23-37-36(27-29)47(45(56)48(37)46(57)61-28-30-14-19-34(20-15-30)50(58)59)38(43(53)54)40-44(55)62-41(32-12-5-2-6-13-32)39(31-10-3-1-4-11-31)49(40)42(47)33-17-21-35(22-18-33)60-26-25-52/h1-6,10-23,27,38-42,51-52H,8,24-26,28H2,(H,53,54)/t38-,39-,40-,41+,42+,47-/m0/s1