[(2R,3R,4R,5R)-2,4-dimethyl-3-oxidanyl-1-oxidanylidene-octadecan-5-yl] (2S,3R)-2-[[(2S,3R)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenylmethoxy-butanoate

Systemtic Name: [(2R,3R,4R,5R)-2,4-dimethyl-3-oxidanyl-1-oxidanylidene-octadecan-5-yl] (2S,3R)-2-[[(2S,3R)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenylmethoxy-butanoate Openeye Name: [(1R)-1-[(1R,2R,3R)-2-hydroxy-1,3-dimethyl-4-oxo-butyl]tetradecyl] (2S,3R)-3-benzyloxy-2-[[(2S,3R)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]butanoate CAS Name: (2S,3R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxobutyl]amino]-1-oxobutyl]amino]-3-phenylmethoxybutanoic acid [(2R,3R,4R,5R)-3-hydroxy-2,4-dimethyl-1-oxooctadecan-5-yl] ester IUPAC Name: [(2R,3R,4R,5R)-3-hydroxy-2,4-dimethyl-1-oxooctadecan-5-yl] (2S,3R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-3-phenylmethoxybutanoate Traditional Name: (2S,3R)-3-benzoxy-2-[[(2S,3R)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]butyric acid [(1R)-1-[(1R,2R,3R)-2-hydroxy-4-keto-1,3-dimethyl-butyl]tetradecyl] ester Formula: C45H77N3O10 MolecularWeight: 820.10698

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCC(C(C)C(C(C)C=O)O)OC(=O)C(C(C)OCC1=CC=CC=C1)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)OC(C)(C)C

Isomeric SMILES

CCCCCCCCCCCCC[C@H]([C@H](C)[C@H]([C@@H](C)C=O)O)OC(=O)[C@H]([C@@H](C)OCC1=CC=CC=C1)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C

InChI

InChI=1S/C45H77N3O10/c1-11-12-13-14-15-16-17-18-19-20-24-27-36(32(5)40(51)31(4)28-49)57-43(54)39(34(7)56-29-35-25-22-21-23-26-35)47-42(53)38(33(6)50)46-41(52)37(30(2)3)48-44(55)58-45(8,9)10/h21-23,25-26,28,30-34,36-40,50-51H,11-20,24,27,29H2,1-10H3,(H,46,52)(H,47,53)(H,48,55)/t31-,32-,33+,34+,36+,37-,38-,39-,40-/m0/s1