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(1S,5R,13R,17S)-4-(cyclopropylmethyl)-17-hydroxy-10-methoxy-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18)-trien-14-one hydrochloride
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ChemBase ID:
132085
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Molecular Formular:
C21H26ClNO4
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Molecular Mass:
391.88844
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Monoisotopic Mass:
391.155036
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SMILES and InChIs
SMILES:
COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@@H](C2)[C@@]4(CCC1=O)O)CC1CC1.Cl
Canonical SMILES:
COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@@H](C2)[C@]4(O)CCC1=O)CC1CC1.Cl
InChI:
InChI=1S/C21H25NO4.ClH/c1-25-15-5-4-13-10-16-21(24)7-6-14(23)19-20(21,17(13)18(15)26-19)8-9-22(16)11-12-2-3-12;/h4-5,12,16,19,24H,2-3,6-11H2,1H3;1H/t16-,19+,20+,21-;/m1./s1
InChIKey:
BWFKBOSEDNYSHX-OPHZJPRHSA-N
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Cite this record
CBID:132085 http://www.chembase.cn/molecule-132085.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,5R,13R,17S)-4-(cyclopropylmethyl)-17-hydroxy-10-methoxy-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18)-trien-14-one hydrochloride
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IUPAC Traditional name
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(1S,5R,13R,17S)-4-(cyclopropylmethyl)-17-hydroxy-10-methoxy-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18)-trien-14-one hydrochloride
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Synonyms
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3-Methoxynaltrexone hydrochloride
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MDL 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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.562589
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-1.3415529
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LogD (pH = 7.4)
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0.28866398
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Log P
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1.8154427
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Molar Refractivity
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95.9838 cm3
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Polarizability
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37.80974 Å3
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Polar Surface Area
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59.0 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
M231
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Caution Photosensitive Biochem/physiol Actions Putative antagonist at a novel opioid receptor that binds morphine-6-β-glucuronide; blocks endomorphin-2-induced antinociception. |
PATENTS
PATENTS
PubChem Patent
Google Patent