methyl (2S)-2-[[(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-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-yl]carbonylamino]-3-methyl-butanoate

Systemtic Name: methyl (2S)-2-[[(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-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-yl]carbonylamino]-3-methyl-butanoate Openeye Name: methyl (2S)-2-[[(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-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indoline]-1'-carbonyl]amino]-3-methyl-butanoate CAS Name: (2S)-2-[[[(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-1'-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]yl]-oxomethyl]amino]-3-methylbutanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[(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-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate Traditional Name: (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-diketo-3,4-diphenyl-8-(4-piperonylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indoline]-1'-carbonyl]amino]-3-methyl-butyric acid methyl ester Formula: C58H59N5O12 MolecularWeight: 1018.11536

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)OC)NC(=O)N1C2=C(C=C(C=C2)C#CCCO)C3(C1=O)C(C4C(=O)OC(C(N4C3C5=CC=C(C=C5)OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N8CCN(CC8)CC9=CC1=C(C=C9)OCO1

Isomeric SMILES

CC(C)[C@@H](C(=O)OC)NC(=O)N1C2=C(C=C(C=C2)C#CCCO)[C@]3(C1=O)[C@@H]([C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]3C5=CC=C(C=C5)OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N8CCN(CC8)CC9=CC1=C(C=C9)OCO1

InChI

InChI=1S/C58H59N5O12/c1-36(2)48(54(67)71-3)59-57(70)62-44-23-17-37(12-10-11-29-64)32-43(44)58(56(62)69)47(53(66)61-27-25-60(26-28-61)34-38-18-24-45-46(33-38)74-35-73-45)50-55(68)75-51(40-15-8-5-9-16-40)49(39-13-6-4-7-14-39)63(50)52(58)41-19-21-42(22-20-41)72-31-30-65/h4-9,13-24,32-33,36,47-52,64-65H,11,25-31,34-35H2,1-3H3,(H,59,70)/t47-,48-,49-,50-,51+,52+,58-/m0/s1