Name: Impurity C of Calcitriol
Rating: 5 (10 reviews)

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HIT ID:HIT212671500
Cas No:86307-44-0
常用名:Impurity C of Calcitriol
IUPAC:(1R,7S,10R,13R,14R)-7-[(3S,5R)-3,5-dihydroxy-2-methylcyclohex-1-en-1-yl]-13-[(2R)-6-hydroxy-6-methylheptan-2-yl]-14-methyl-4-phenyl-2,4,6-triazatetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadec-8-ene-3,5-dione
IUPAC:(1R,7S,10R,13R,14R)-7-[(3S,5R)-3,5-dihydroxy-2-methylcyclohex-1-en-1-yl]-13-[(2R)-6-hydroxy-6-methylheptan-2-yl]-14-methyl-4-phenyl-2,4,6-triazatetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadec-8-ene-3,5-dione
InChI key:AYDPRRXRNSGAGP-ZBKKTSFSSA-N

分子式:C35H49N3O5
分子量:591.793
氢键供体数 (HBD):3
氢键受体数 (HBA):5
LogP:4.447223
SMILES:[H][C@@]1(CC[C@@]2([H])C3=C[C@@H](C4=C(C)[C@@H](O)C[C@H](O)C4)n4n(c(=O)n(-c5ccccc5)c4=O)[C@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O |c:9,t:6|
SMILES:[H][C@@]1(CC[C@@]2([H])C3=C[C@@H](C4=C(C)[C@@H](O)C[C@H](O)C4)n4n(c(=O)n(-c5ccccc5)c4=O)[C@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O |c:9,t:6|

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