dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethyloxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxidanylidene-butan-2-yl]carbamoyl]-1,2'-bis(oxidanylidene)-3,4-diphenyl-8-(prop-2-enylcarbamoyl)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)-6-[4-(2-hydroxyethyloxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxidanylidene-butan-2-yl]carbamoyl]-1,2'-bis(oxidanylidene)-3,4-diphenyl-8-(prop-2-enylcarbamoyl)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-(allylcarbamoyl)-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)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-oxomethyl]-1,2'-dioxo-8-[oxo-(prop-2-enylamino)methyl]-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)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[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)-8-(allylcarbamoyl)-1'-[[(1S)-1-carbomethoxy-2-methyl-propyl]carbamoyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-diketo-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]malonic acid dimethyl ester Formula: C53H54N4O13 MolecularWeight: 955.01486

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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)NCC=C

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)NCC=C

InChI

InChI=1S/C53H54N4O13/c1-7-27-54-46(59)40-43-50(63)70-44(34-18-12-9-13-19-34)42(33-16-10-8-11-17-33)57(43)45(35-22-24-36(25-23-35)69-29-28-58)53(40)38-30-32(15-14-20-37(47(60)66-4)48(61)67-5)21-26-39(38)56(51(53)64)52(65)55-41(31(2)3)49(62)68-6/h7-13,16-19,21-26,30-31,37,40-45,58H,1,20,27-29H2,2-6H3,(H,54,59)(H,55,65)/t40-,41-,42-,43-,44+,45+,53-/m0/s1