(3R,4S,6R,7R,8S,8aS)-N8-(1,3-benzothiazol-2-yl)-6-[4-(2-hydroxyethyloxy)phenyl]-5'-[2-(1-oxidanylcycloheptyl)ethynyl]-1,2'-bis(oxidanylidene)-3,4-diphenyl-N1'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide

Systemtic Name: (3R,4S,6R,7R,8S,8aS)-N8-(1,3-benzothiazol-2-yl)-6-[4-(2-hydroxyethyloxy)phenyl]-5'-[2-(1-oxidanylcycloheptyl)ethynyl]-1,2'-bis(oxidanylidene)-3,4-diphenyl-N1'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide Openeye Name: (3R,4S,6R,7R,8S,8aS)-N8-(1,3-benzothiazol-2-yl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N1'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indoline]-1',8-dicarboxamide CAS Name: (3R,4S,6R,7R,8S,8aS)-N8-(1,3-benzothiazol-2-yl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N1'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide IUPAC Name: (3R,4S,6R,7R,8S,8aS)-8-N-(1,3-benzothiazol-2-yl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide Traditional Name: (3R,4S,6R,7R,8S,8aS)-N'-(1,3-benzothiazol-2-yl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-diketo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indoline]-1',8-dicarboxamide Formula: C60H55N5O8S MolecularWeight: 1006.1724

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1)NC(=O)N2C3=C(C=C(C=C3)C#CC4(CCCCCC4)O)C5(C2=O)C(C6C(=O)OC(C(N6C5C7=CC=C(C=C7)OCCO)C8=CC=CC=C8)C9=CC=CC=C9)C(=O)NC1=NC2=CC=CC=C2S1

Isomeric SMILES

C[C@H](C1=CC=CC=C1)NC(=O)N2C3=C(C=C(C=C3)C#CC4(CCCCCC4)O)[C@]5(C2=O)[C@@H]([C@H]6C(=O)O[C@@H]([C@@H](N6[C@@H]5C7=CC=C(C=C7)OCCO)C8=CC=CC=C8)C9=CC=CC=C9)C(=O)NC1=NC2=CC=CC=C2S1

InChI

InChI=1S/C60H55N5O8S/c1-38(40-17-7-4-8-18-40)61-58(70)64-47-30-25-39(31-34-59(71)32-15-2-3-16-33-59)37-45(47)60(56(64)69)49(54(67)63-57-62-46-23-13-14-24-48(46)74-57)51-55(68)73-52(42-21-11-6-12-22-42)50(41-19-9-5-10-20-41)65(51)53(60)43-26-28-44(29-27-43)72-36-35-66/h4-14,17-30,37-38,49-53,66,71H,2-3,15-16,32-33,35-36H2,1H3,(H,61,70)(H,62,63,67)/t38-,49+,50+,51+,52-,53-,60+/m1/s1