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14521-96-1 molecular structure
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(1R,2R,6S)-19-(2-hydroxypentan-2-yl)-15-methoxy-3-methyl-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11,16-tetraen-11-ol

ChemBase ID: 1292
Molecular Formular: C25H33NO4
Molecular Mass: 411.53382
Monoisotopic Mass: 411.24095854
SMILES and InChIs

SMILES:
O1C2[C@]34[C@@]5([C@H](N(CC3)C)Cc3c4c1c(O)cc3)CC(C2(OC)C=C5)C(O)(CCC)C
Canonical SMILES:
CCCC(C1C[C@]23C=CC1(OC)C1[C@]43CCN([C@@H]2Cc2c4c(O1)c(O)cc2)C)(O)C
InChI:
InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/t17?,18-,21?,22?,23-,24+,25?/m1/s1
InChIKey:
CAHCBJPUTCKATP-HBDRVVKHSA-N

Cite this record

CBID:1292 http://www.chembase.cn/molecule-1292.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,6S)-19-(2-hydroxypentan-2-yl)-15-methoxy-3-methyl-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11,16-tetraen-11-ol
IUPAC Traditional name
etorphine
Brand Name
Immobilon
Synonyms
Etorphine HCl
Etorphine Hydrochloride
M99
Etorphinum [INN-Latin]
DEA No. 9056
7-alpha-Etorphine
19-Propylorvinol
Etorphine
CAS Number
14521-96-1
PubChem SID
160964752
46505591
PubChem CID
26721

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
DrugBank DB01497 external link
PubChem 26721 external link
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 10.213173  H Acceptors
H Donor LogD (pH = 5.5) -0.47010317 
LogD (pH = 7.4) 1.1065465  Log P 2.4724507 
Molar Refractivity 116.5142 cm3 Polarizability 45.393173 Å3
Polar Surface Area 62.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 3.29  LOG S -3.56 
Solubility (Water) 1.12e-01 g/l 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Hydrophobicity(logP)
2.79 [SANGSTER (1993)] expand Show data source

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB01497 external link
Item Information
Drug Groups illicit; experimental
Description A narcotic analgesic morphinan used as a sedative in veterinary practice. In Hong Kong, Etorphine is regulated under Schedule 1 of Hong Kong's Chapter 134 Dangerous Drugs Ordinance. It can only be used legally by health professionals and for university research purposes. The substance can be given by pharmacists under a prescription. In the US, Etorphine is listed as a Schedule I drug, although Etorphine hydrochloride is classified as Schedule II.
Pharmacology Etorphine is a synthetic cousin of morphine and 40,000 times more powerful. It can be produced from thebaine. It is most often used to immobilize elephants and other large mammals. Etorphine is only available legally for veterinary use and is strictly governed by law.
Affected Organisms
Humans and other mammals
External Links
Wikipedia

REFERENCES

REFERENCES

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PATENTS

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