[(3R,4R,5R,6R)-3-methanoyl-5-methyl-4-oxidanyl-nonadecan-6-yl] (2S)-2-[[(2S,3R)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenylmethoxy-propanoate

Systemtic Name: [(3R,4R,5R,6R)-3-methanoyl-5-methyl-4-oxidanyl-nonadecan-6-yl] (2S)-2-[[(2S,3R)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenylmethoxy-propanoate Openeye Name: [(1R)-1-[(1R,2R,3R)-3-formyl-2-hydroxy-1-methyl-pentyl]tetradecyl] (2S)-3-benzyloxy-2-[[(2S,3R)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]propanoate CAS Name: (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxobutyl]amino]-1-oxobutyl]amino]-3-phenylmethoxypropanoic acid [(3R,4R,5R,6R)-3-formyl-4-hydroxy-5-methylnonadecan-6-yl] ester IUPAC Name: [(3R,4R,5R,6R)-3-formyl-4-hydroxy-5-methylnonadecan-6-yl] (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-3-phenylmethoxypropanoate Traditional Name: (2S)-3-benzoxy-2-[[(2S,3R)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]propionic acid [(1R)-1-[(1R,2R,3R)-3-formyl-2-hydroxy-1-methyl-pentyl]tetradecyl] ester Formula: C45H77N3O10 MolecularWeight: 820.10698

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCC(C(C)C(C(CC)C=O)O)OC(=O)C(COCC1=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](CC)C=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)NC(=O)OC(C)(C)C

InChI

InChI=1S/C45H77N3O10/c1-10-12-13-14-15-16-17-18-19-20-24-27-37(32(5)40(51)35(11-2)28-49)57-43(54)36(30-56-29-34-25-22-21-23-26-34)46-42(53)39(33(6)50)47-41(52)38(31(3)4)48-44(55)58-45(7,8)9/h21-23,25-26,28,31-33,35-40,50-51H,10-20,24,27,29-30H2,1-9H3,(H,46,53)(H,47,52)(H,48,55)/t32-,33+,35-,36-,37+,38-,39-,40+/m0/s1