Name: Pasireotide ditrifluoroacetate
Rating: 5 (10 reviews)

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HIT ID:HIT212666416
Cas No:2724969-28-0
常用名:Pasireotide ditrifluoroacetate
别名:SOM230 ditrifluoroacetate, Pasireotide TFA salt, Pasireotide ditrifluoroacetate (396091-73-9 free base)
别名:SOM230 ditrifluoroacetate, Pasireotide TFA salt, Pasireotide ditrifluoroacetate (396091-73-9 free base)
IUPAC:(3S,6R,9S,12S,15S,19R,20aS)-9-(4-aminobutyl)-15-benzyl-12-{[4-(benzyloxy)phenyl]methyl}-6-[(1H-indol-3-yl)methyl]-1,4,7,10,13,16-hexaoxo-3-phenyl-icosahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-19-yl N-(2-aminoethyl)carbamate; bis(trifluoroacetic acid)
IUPAC:(3S,6R,9S,12S,15S,19R,20aS)-9-(4-aminobutyl)-15-benzyl-12-{[4-(benzyloxy)phenyl]methyl}-6-[(1H-indol-3-yl)methyl]-1,4,7,10,13,16-hexaoxo-3-phenyl-icosahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-19-yl N-(2-aminoethyl)carbamate; bis(trifluoroacetic acid)
InChI key:ABBCSVUJDDJRNM-YVPAVDIOSA-N

分子式:C62H68F6N10O13
分子量:1275.273
氢键供体数 (HBD):9
氢键受体数 (HBA):10
LogP:2.6765633
SMILES:OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O)OC(=O)NCCN)c1ccccc1
SMILES:OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O)OC(=O)NCCN)c1ccccc1

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