(3S,4R,5R)-5-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenylmethoxy-propanoyl]oxy-4-methyl-3-oxidanyl-octadecanoic acid

Systemtic Name: (3S,4R,5R)-5-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenylmethoxy-propanoyl]oxy-4-methyl-3-oxidanyl-octadecanoic acid Openeye Name: (3S,4R,5R)-5-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-benzyloxy-propanoyl]oxy-3-hydroxy-4-methyl-octadecanoic acid CAS Name: (3S,4R,5R)-5-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxo-3-phenylmethoxypropoxy]-3-hydroxy-4-methyloctadecanoic acid IUPAC Name: (3S,4R,5R)-5-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylmethoxypropanoyl]oxy-3-hydroxy-4-methyloctadecanoic acid Traditional Name: (3S,4R,5R)-5-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-benzoxy-propanoyl]oxy-3-hydroxy-4-methyl-stearic acid Formula: C38H65N3O9 MolecularWeight: 707.9374

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCC(C(C)C(CC(=O)O)O)OC(=O)C(COCC1=CC=CC=C1)NC(=O)C(C(C)O)NC(=O)C(C(C)C)N

Isomeric SMILES

CCCCCCCCCCCCC[C@H]([C@H](C)[C@H](CC(=O)O)O)OC(=O)[C@H](COCC1=CC=CC=C1)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N

InChI

InChI=1S/C38H65N3O9/c1-6-7-8-9-10-11-12-13-14-15-19-22-32(27(4)31(43)23-33(44)45)50-38(48)30(25-49-24-29-20-17-16-18-21-29)40-37(47)35(28(5)42)41-36(46)34(39)26(2)3/h16-18,20-21,26-28,30-32,34-35,42-43H,6-15,19,22-25,39H2,1-5H3,(H,40,47)(H,41,46)(H,44,45)/t27-,28-,30+,31+,32-,34+,35+/m1/s1