(phenylmethyl) (2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-oxidanyl-4-phenylmethoxy-oxan-2-yl]oxy-2-oxidanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoyl]amino]-6-azanyl-hexanoate

Systemtic Name: (phenylmethyl) (2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-oxidanyl-4-phenylmethoxy-oxan-2-yl]oxy-2-oxidanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoyl]amino]-6-azanyl-hexanoate Openeye Name: benzyl (2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-benzyloxy-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-(benzyloxymethyl)-6-hydroxy-tetrahydropyran-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]-6-amino-hexanoate CAS Name: (2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[[(3R,4R,5S,6R)-3-acetamido-5-[[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxy-2-oxanyl]oxy]-2-hydroxy-6-(phenylmethoxymethyl)-4-oxanyl]oxy]-1-oxopropyl]amino]-1-oxopropyl]amino]-5-amino-1,5-dioxopentyl]amino]-6-aminohexanoic acid (phenylmethyl) ester IUPAC Name: benzyl (2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-2-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoate Traditional Name: (2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-benzoxy-5-hydroxy-6-methylol-tetrahydropyran-2-yl]oxy-2-(benzoxymethyl)-6-hydroxy-tetrahydropyran-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-keto-pentanoyl]amino]-6-amino-hexanoic acid benzyl ester Formula: C54H75N7O17 MolecularWeight: 1094.21

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(CCC(=O)NC(CCCCN)C(=O)OCC1=CC=CC=C1)C(=O)N)NC(=O)C(C)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)OCC4=CC=CC=C4)NC(=O)C)COCC5=CC=CC=C5)O)NC(=O)C

Isomeric SMILES

C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)OCC1=CC=CC=C1)C(=O)N)NC(=O)[C@@H](C)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)COCC3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)OCC5=CC=CC=C5)NC(=O)C

InChI

InChI=1S/C54H75N7O17/c1-31(50(68)61-38(49(56)67)23-24-42(65)60-39(22-14-15-25-55)52(70)74-29-37-20-12-7-13-21-37)57-51(69)32(2)75-48-43(58-33(3)63)53(71)76-41(30-72-27-35-16-8-5-9-17-35)46(48)78-54-44(59-34(4)64)47(45(66)40(26-62)77-54)73-28-36-18-10-6-11-19-36/h5-13,16-21,31-32,38-41,43-48,53-54,62,66,71H,14-15,22-30,55H2,1-4H3,(H2,56,67)(H,57,69)(H,58,63)(H,59,64)(H,60,65)(H,61,68)/t31-,32+,38+,39-,40+,41+,43+,44+,45+,46+,47+,48+,53?,54-/m0/s1