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14521-96-1 分子结构
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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编号:1292
分子式:C25H33NO4
平均质量:411.53382
单一同位素质量:411.24095854
SMILES和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

引用这个纪录

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

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
(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传统名
etorphine
商标名
Immobilon
别名
Etorphine HCl
Etorphine Hydrochloride
M99
Etorphinum [INN-Latin]
DEA No. 9056
7-alpha-Etorphine
19-Propylorvinol
Etorphine
CAS号
14521-96-1
PubChem SID
160964752
46505591
PubChem CID
26721

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID
DrugBank DB01497 external link
PubChem 26721 external link
数据来源 数据ID 价格

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 10.213173  质子受体
质子供体 LogD (pH = 5.5) -0.47010317 
LogD (pH = 7.4) 1.1065465  Log P 2.4724507 
摩尔折射率 116.5142 cm3 极化性 45.393173 Å3
极化表面积 62.16 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 3.29  LOG S -3.56 
溶解度 1.12e-01 g/l 

分子性质

分子性质

理化性质 生物活性(PubChem)
疏水性(logP)
2.79 [SANGSTER (1993)] expand 查看数据来源

详细说明

详细说明

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

参考文献

参考文献

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专利

专利

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互联网资源

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