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(1S,5R,13R,14S,17R)-14-hydroxy-10-methoxy-4,4-dimethyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-4-ium bromide
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ChemBase ID:
1275
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Molecular Formular:
C19H24BrNO3
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Molecular Mass:
394.30276
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Monoisotopic Mass:
393.09395563
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SMILES and InChIs
SMILES:
[Br-].O1[C@@H]2[C@]34[C@H]([C@H]([N+](CC3)(C)C)Cc3c4c1c(OC)cc3)C=C[C@@H]2O
Canonical SMILES:
COc1ccc2c3c1O[C@@H]1[C@@]43CC[N+]([C@H](C2)[C@@H]4C=C[C@@H]1O)(C)C.[Br-]
InChI:
InChI=1S/C19H24NO3.BrH/c1-20(2)9-8-19-12-5-6-14(21)18(19)23-17-15(22-3)7-4-11(16(17)19)10-13(12)20;/h4-7,12-14,18,21H,8-10H2,1-3H3;1H/q+1;/p-1/t12-,13+,14-,18-,19-;/m0./s1
InChIKey:
KIKLDWULAZATJG-YZZSNFJZSA-M
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Cite this record
CBID:1275 http://www.chembase.cn/molecule-1275.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,5R,13R,14S,17R)-14-hydroxy-10-methoxy-4,4-dimethyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-4-ium bromide
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IUPAC Traditional name
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(1S,5R,13R,14S,17R)-14-hydroxy-10-methoxy-4,4-dimethyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-4-ium bromide
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
ALOGPS 2.1
Acid pKa
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13.780093
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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-2.8193853
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LogD (pH = 7.4)
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-2.819382
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Log P
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-2.8193853
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Molar Refractivity
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100.5183 cm3
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Polarizability
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34.38629 Å3
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Polar Surface Area
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38.69 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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Log P
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-1.92
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LOG S
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-5.61
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Solubility (Water)
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9.59e-04 g/l
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
DrugBank
PATENTS
PATENTS
PubChem Patent
Google Patent