Home > Compound List > Compound details
467-04-9 molecular structure
click picture or here to close

(1S,5R,13R)-14-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18),14,16-pentaen-10-ol

ChemBase ID: 128742
Molecular Formular: C18H19NO3
Molecular Mass: 297.34836
Monoisotopic Mass: 297.13649347
SMILES and InChIs

SMILES:
Oc1ccc2c3c1O[C@H]1C(=CC=C4[C@H](N(CC[C@]314)C)C2)OC
Canonical SMILES:
COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O
InChI:
InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/t12-,17+,18+/m1/s1
InChIKey:
ZKLXUUYLEHCAMF-UUWFMWQGSA-N

Cite this record

CBID:128742 http://www.chembase.cn/molecule-128742.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R,13R)-14-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18),14,16-pentaen-10-ol
IUPAC Traditional name
oripavine
Synonyms
3-O-demethyl-thebaine
Oripavine
CAS Number
467-04-9
EC Number
207-385-6
PubChem SID
162223048
PubChem CID
5462306
ATC CODE
N02A
CHEMBL
437602
Chemspider ID
4575366
KEGG ID
C06175
MeSH Name
Oripavine
Wikipedia Title
Oripavine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.355888  H Acceptors
H Donor LogD (pH = 5.5) -1.2941672 
LogD (pH = 7.4) 0.21905935  Log P 0.4847039 
Molar Refractivity 86.1774 cm3 Polarizability 32.445 Å3
Polar Surface Area 41.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Admin Routes
SC expand Show data source
Legal Status
Schedule II (US) expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle