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164226101 molecular structure
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(1S,8R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-ol

ChemBase ID: 170191
Molecular Formular: C18H25NO2
Molecular Mass: 287.3966
Monoisotopic Mass: 287.18852905
SMILES and InChIs

SMILES:
c1(cc2c(cc1)[C@H]([C@H]1[C@H]3[C@]2(CCCC3)CCN1C)O)OC
Canonical SMILES:
COc1ccc2c(c1)[C@@]13CCCC[C@H]3[C@H]([C@@H]2O)N(CC1)C
InChI:
InChI=1S/C18H25NO2/c1-19-10-9-18-8-4-3-5-14(18)16(19)17(20)13-7-6-12(21-2)11-15(13)18/h6-7,11,14,16-17,20H,3-5,8-10H2,1-2H3/t14-,16+,17+,18-/m0/s1
InChIKey:
VHADEHXKPTVSKZ-HPBDAGMYSA-N

Cite this record

CBID:170191 http://www.chembase.cn/molecule-170191.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,8R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-ol
IUPAC Traditional name
(1S,8R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-ol
Synonyms
(9S,13S,14S)-3-Methoxy-10β-hydroxy-N-methylmorphinan
(9α,13α,14α)-3-Methoxy-10β-hydroxy-N-methylmorphinan
10β-Hydroxy Dextromethorphan Hydrochloride
PubChem SID
164226101
PubChem CID
13309234

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H825235 external link Add to cart
PubChem 13309234 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 13309234 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.852836  H Acceptors
H Donor LogD (pH = 5.5) -0.76098907 
LogD (pH = 7.4) 0.64696085  Log P 2.5747783 
Molar Refractivity 83.7707 cm3 Polarizability 32.979218 Å3
Polar Surface Area 32.7 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 - H825235 external link
A major product formed from the photochemical reaction of Dextromethorphan (D299455) after light or sunlight exposure.

REFERENCES

REFERENCES

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  • • Halstead, G.W., et al.: J. Pharm. Sci., 71, 1108 (1982)
  • • Koeppel, C., et al.: Arzneim.-Forsch., 37, 1304 (1982)
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PATENTS

PATENTS

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INTERNET

INTERNET

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