methyl 2-[2-[[(2S)-2-[[(2S)-2-[2-[2-[[(2S)-2,5-bis(azanyl)-5-oxidanylidene-pentanoyl]amino]ethanoylamino]ethanoylamino]-4-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]amino]-4-oxidanylidene-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]ethanoate

Systemtic Name: methyl 2-[2-[[(2S)-2-[[(2S)-2-[2-[2-[[(2S)-2,5-bis(azanyl)-5-oxidanylidene-pentanoyl]amino]ethanoylamino]ethanoylamino]-4-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]amino]-4-oxidanylidene-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]ethanoate Openeye Name: methyl 2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2,5-diamino-5-oxo-pentanoyl]amino]acetyl]amino]acetyl]amino]-4-[[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]amino]-4-oxo-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetate CAS Name: 2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2,5-diamino-1,5-dioxopentyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-4-[[(2R,3R,4R,5S,6R)-5-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)-2-oxanyl]amino]-1,4-dioxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]acetic acid methyl ester IUPAC Name: methyl 2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-4-[[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetate Traditional Name: 2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2,5-diamino-5-keto-pentanoyl]amino]acetyl]amino]acetyl]amino]-4-[[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methylol-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-methylol-tetrahydropyran-2-yl]amino]-4-keto-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetic acid methyl ester Formula: C45H69N9O26 MolecularWeight: 1152.07406

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC(=O)NC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)NC(=O)CNC(=O)CNC(=O)C(CCC(=O)N)N

Isomeric SMILES

COC(=O)CNC(=O)CNC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)N)N

InChI

InChI=1S/C45H69N9O26/c1-75-30(64)13-49-28(62)11-51-41(73)20(8-17-2-4-18(58)5-3-17)53-42(74)21(52-29(63)12-48-27(61)10-50-40(72)19(46)6-7-25(47)59)9-26(60)54-43-35(69)33(67)38(23(15-56)76-43)79-45-37(71)34(68)39(24(16-57)78-45)80-44-36(70)32(66)31(65)22(14-55)77-44/h2-5,19-24,31-39,43-45,55-58,65-71H,6-16,46H2,1H3,(H2,47,59)(H,48,61)(H,49,62)(H,50,72)(H,51,73)(H,52,63)(H,53,74)(H,54,60)/t19-,20-,21-,22+,23+,24+,31+,32-,33+,34+,35+,36+,37+,38+,39+,43+,44+,45+/m0/s1