2H-Cho-Arg (trifluoroacetate salt)
HIT212972365
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HIT ID: HIT212972365
Cas No: 1609010-59-4
分子式: C43H73F6N5O7
分子量: 886.075
常用名: 2H-Cho-Arg (trifluoroacetate salt)
常用名: 2H-Cho-Arg (trifluoroacetate salt)
氢键受体数 (HBA): 4
氢键供体数 (HBD): 5
LogP: 7.003516
IUPAC: ({[(4S)-4-[(6-{[(1R,3aS,3bR,5aS,7S,9aS,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-6-oxohexyl)carbamoyl]-4-azaniumylbutyl]amino}(amino)methylidene)azanium ditrifluoroacetate
IUPAC: ({[(4S)-4-[(6-{[(1R,3aS,3bR,5aS,7S,9aS,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-6-oxohexyl)carbamoyl]-4-azaniumylbutyl]amino}(amino)methylidene)azanium ditrifluoroacetate
SMILES: [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCCCCNC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+]
SMILES: [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCCCCNC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+]
InChI key: VOJMFRVKQJJEJI-SKZSWDEZSA-N
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