Chemical Compound

2-[(2S,4S)-4-{[(2R,4S,5S,6S)-4-(2,3-dihydro-1H-pyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy}-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]-2-oxoethyl 4-{[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(1S,2R)-1-carbamoyl-2-hydroxypropyl]carbamoyl}-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-7-(propan-2-yl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]carbamoyl}-2-phenylethyl]carbamoyl}butanoate

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2-[(2S,4S)-4-{[(2R,4S,5S,6S)-4-(2,3-dihydro-1H-pyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy}-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]-2-oxoethyl 4-{[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(1S,2R)-1-carbamoyl-2-hydroxypropyl]carbamoyl}-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-7-(propan-2-yl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]carbamoyl}-2-phenylethyl]carbamoyl}butanoate 结构式
Primary record

2-[(2S,4S)-4-{[(2R,4S,5S,6S)-4-(2,3-dihydro-1H-pyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy}-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]-2-oxoethyl 4-{[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(1S,2R)-1-carbamoyl-2-hydroxypropyl]carbamoyl}-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-7-(propan-2-yl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]carbamoyl}-2-phenylethyl]carbamoyl}butanoate

库存
550 克
纯度
98.1 %

化合物标识与属性

PubChem CID
177467498
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)COC(=O)CCCC(=O)N[C@H](CC6=CC=CC=C6)C(=O)NC7CSSC[C@H](NC(=O)C(NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(NC7=O)CC8=CC=C(C=C8)O)CC9=CNC1=CC=CC=C19)CCCCN)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)O)N1CCC=C1)O
Canonical SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)NC1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)C(C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c4ccccc24)NC(=O)C(Cc2ccc(O)cc2)NC1=O)C[C@@H]3O[C@H]1C[C@H](N2C=CCC2)[C@H](O)[C@H](C)O1

名称与同义词

  • AN-238
  • J945.851D
  • 2-[(2S,4S)-4-{[(2R,4S,5S,6S)-4-(2,3-dihydro-1H-pyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy}-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]-2-oxoethyl 4-{[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(1S,2R)-1-carbamoyl-2-hydroxypropyl]carbamoyl}-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-7-(propan-2-yl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]carbamoyl}-2-phenylethyl]carbamoyl}butanoate
  • N-[5-[2-[[(2S,4S)-1,2,3,4,6,11-Hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-[[2,3,6-trideoxy-3-[(2,3-dihydro-1H-pyrrole)-1-yl]-alpha-L-lyxo-hexopyranosyl]oxy]naphthacene]-2-yl]-2-oxoethoxy]-1,5-dioxopentyl]-D-Phe-L-Cys(1)-L-Tyr-D-Trp-L-Lys-L-Val-L-Cys(1)-L-Thr-NH2