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156047-22-2 molecular structure
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sodium (1S,5R,13R,17S)-17-hydroxy-14-oxo-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl sulfate

ChemBase ID: 174939
Molecular Formular: C19H20NNaO7S
Molecular Mass: 429.41937
Monoisotopic Mass: 429.08581727
SMILES and InChIs

SMILES:
c12[C@]34[C@@]5([C@@H](Cc1ccc(c2O[C@H]3C(=O)CC5)OS(=O)(=O)[O-])N(CC=C)CC4)O.[Na+]
Canonical SMILES:
C=CCN1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2C(=O)CC4)c(cc1)OS(=O)(=O)[O-])O.[Na+]
InChI:
InChI=1S/C19H21NO7S.Na/c1-2-8-20-9-7-18-15-11-3-4-13(27-28(23,24)25)16(15)26-17(18)12(21)5-6-19(18,22)14(20)10-11;/h2-4,14,17,22H,1,5-10H2,(H,23,24,25);/q;+1/p-1/t14-,17+,18+,19-;/m1./s1
InChIKey:
NAWJXCVVOVUEKA-STHHAXOLSA-M

Cite this record

CBID:174939 http://www.chembase.cn/molecule-174939.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (1S,5R,13R,17S)-17-hydroxy-14-oxo-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl sulfate
IUPAC Traditional name
sodium (1S,5R,13R,17S)-17-hydroxy-14-oxo-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl sulfate
Synonyms
(5α)-4,5-Epoxy-14-hydroxy-17-(2-propenyl)-3-(sulfooxy)morphinan-6-one Monosodium Salt
Naloxone-3-sulfate Sodium Salt
CAS Number
156047-22-2
PubChem SID
164230849
PubChem CID
71750918

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N285025 external link Add to cart
PubChem 71750918 external link
Data Source Data ID Price
TRC
N285025 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750918 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.0644424  H Acceptors
H Donor LogD (pH = 5.5) -0.33495277 
LogD (pH = 7.4) -0.46634138  Log P -0.33289462 
Molar Refractivity 97.5923 cm3 Polarizability 39.232895 Å3
Polar Surface Area 116.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N285025 external link
A prodrug of the two opiate antagonists Naloxone (N285000) and Naltrexone (N285750).

REFERENCES

REFERENCES

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  • •  Lazar, S., et al.: Eur. J. Med. Chem., 29, 45 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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