(phenylmethyl) (2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-2-[[(2S)-2-azanylpropanoyl]amino]butanoyl]amino]propanoate

Systemtic Name: (phenylmethyl) (2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-2-[[(2S)-2-azanylpropanoyl]amino]butanoyl]amino]propanoate Openeye Name: benzyl (2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-[[(2S)-2-aminopropanoyl]amino]butanoyl]amino]propanoate CAS Name: (2S)-2-[[(2S,3R)-3-[[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-2-[[(2S)-2-amino-1-oxopropyl]amino]-1-oxobutyl]amino]propanoic acid (phenylmethyl) ester IUPAC Name: benzyl (2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S)-2-aminopropanoyl]amino]butanoyl]amino]propanoate Traditional Name: (2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-methylol-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-[[(2S)-2-aminopropanoyl]amino]butanoyl]amino]propionic acid benzyl ester Formula: C31H48N4O15 MolecularWeight: 716.73062

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(C)C(=O)OCC1=CC=CC=C1)NC(=O)C(C)N)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)NC(=O)C

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)OCC1=CC=CC=C1)NC(=O)[C@H](C)N)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C

InChI

InChI=1S/C31H48N4O15/c1-13(32)27(43)35-20(28(44)33-14(2)29(45)46-12-17-8-6-5-7-9-17)15(3)47-30-21(34-16(4)38)26(23(40)19(11-37)48-30)50-31-25(42)24(41)22(39)18(10-36)49-31/h5-9,13-15,18-26,30-31,36-37,39-42H,10-12,32H2,1-4H3,(H,33,44)(H,34,38)(H,35,43)/t13-,14-,15+,18+,19+,20-,21+,22-,23-,24-,25+,26+,30-,31-/m0/s1