(2S,4S)-1-[(2S)-2-[2-[[(2R)-2-[[(2S)-2-azanyl-3-[4-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]-4-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-pyrrolidine-2-carboxamide

Systemtic Name: (2S,4S)-1-[(2S)-2-[2-[[(2R)-2-[[(2S)-2-azanyl-3-[4-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]-4-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-pyrrolidine-2-carboxamide Openeye Name: (2S,4S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-[4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-pyrrolidine-2-carboxamide CAS Name: (2S,4S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-1-oxo-3-[4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]propyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]-4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-pyrrolidinecarboxamide IUPAC Name: (2S,4S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-[4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidine-2-carboxamide Traditional Name: (2S,4S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-[4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyphenyl]propanoyl]amino]-4-(methylthio)butanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-pyrrolidine-2-carboxamide Formula: C42H60N6O17S MolecularWeight: 953.0208

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)N2CC(CC2C(=O)N)OC3C(C(C(C(O3)CO)O)O)O)NC(=O)C(CC4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)N

Isomeric SMILES

CSCC[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2C[C@H](C[C@H]2C(=O)N)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)N

InChI

InChI=1S/C42H60N6O17S/c1-66-12-11-25(47-38(59)24(43)13-21-7-9-22(10-8-21)62-41-35(56)33(54)31(52)28(18-49)64-41)39(60)45-16-30(51)46-26(14-20-5-3-2-4-6-20)40(61)48-17-23(15-27(48)37(44)58)63-42-36(57)34(55)32(53)29(19-50)65-42/h2-10,23-29,31-36,41-42,49-50,52-57H,11-19,43H2,1H3,(H2,44,58)(H,45,60)(H,46,51)(H,47,59)/t23-,24-,25+,26-,27-,28+,29+,31-,32-,33-,34-,35+,36+,41+,42+/m0/s1