(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl-6-[4-(2-hydroxyethyloxy)phenyl]-5'-(4-oxidanylbut-1-ynyl)-1,2'-bis(oxidanylidene)-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide

Systemtic Name: (3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl-6-[4-(2-hydroxyethyloxy)phenyl]-5'-(4-oxidanylbut-1-ynyl)-1,2'-bis(oxidanylidene)-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide Openeye Name: (3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-(4-hydroxybut-1-ynyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-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'-carboxamide CAS Name: (3R,4S,6R,7R,8S,8aS)-8-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-oxomethyl]-5'-(4-hydroxybut-1-ynyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-1'-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]carboxamide IUPAC Name: (3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5'-(4-hydroxybut-1-ynyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide Traditional Name: (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-diketo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-8-(4-piperonylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indoline]-1'-carboxamide Formula: C60H57N5O10 MolecularWeight: 1008.12208

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1)NC(=O)N2C3=C(C=C(C=C3)C#CCCO)C4(C2=O)C(C5C(=O)OC(C(N5C4C6=CC=C(C=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)N9CCN(CC9)CC1=CC2=C(C=C1)OCO2

Isomeric SMILES

C[C@H](C1=CC=CC=C1)NC(=O)N2C3=C(C=C(C=C3)C#CCCO)[C@]4(C2=O)[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)N9CCN(CC9)CC1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C60H57N5O10/c1-39(42-14-5-2-6-15-42)61-59(71)64-48-26-20-40(13-11-12-32-66)35-47(48)60(58(64)70)51(56(68)63-30-28-62(29-31-63)37-41-21-27-49-50(36-41)74-38-73-49)53-57(69)75-54(44-18-9-4-10-19-44)52(43-16-7-3-8-17-43)65(53)55(60)45-22-24-46(25-23-45)72-34-33-67/h2-10,14-27,35-36,39,51-55,66-67H,12,28-34,37-38H2,1H3,(H,61,71)/t39-,51+,52+,53+,54-,55-,60+/m1/s1