dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl-6-[4-(2-hydroxyethyloxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxidanylidene-butan-2-yl]carbamoyl]-1,2'-bis(oxidanylidene)-3,4-diphenyl-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate

Systemtic Name: dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl-6-[4-(2-hydroxyethyloxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxidanylidene-butan-2-yl]carbamoyl]-1,2'-bis(oxidanylidene)-3,4-diphenyl-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate Openeye Name: dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(1S)-1-methoxycarbonyl-2-methyl-propyl]carbamoyl]-1,2'-dioxo-3,4-diphenyl-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indoline]-5'-yl]prop-2-ynyl]propanedioate CAS Name: 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-oxomethyl]-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-oxomethyl]-1,2'-dioxo-3,4-diphenyl-5'-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]yl]prop-2-ynyl]propanedioic acid dimethyl ester IUPAC Name: dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate Traditional Name: 2-[3-[(3R,4S,6R,7R,8S,8aS)-1'-[[(1S)-1-carbomethoxy-2-methyl-propyl]carbamoyl]-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]-5'-yl]prop-2-ynyl]malonic acid dimethyl ester Formula: C62H63N5O15 MolecularWeight: 1118.18812

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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#CCC(C(=O)OC)C(=O)OC)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#CCC(C(=O)OC)C(=O)OC)[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/C62H63N5O15/c1-37(2)50(58(72)78-5)63-61(75)66-46-25-19-38(13-12-18-44(56(70)76-3)57(71)77-4)33-45(46)62(60(66)74)49(55(69)65-29-27-64(28-30-65)35-39-20-26-47-48(34-39)81-36-80-47)52-59(73)82-53(41-16-10-7-11-17-41)51(40-14-8-6-9-15-40)67(52)54(62)42-21-23-43(24-22-42)79-32-31-68/h6-11,14-17,19-26,33-34,37,44,49-54,68H,18,27-32,35-36H2,1-5H3,(H,63,75)/t49-,50-,51-,52-,53+,54+,62-/m0/s1