4,5-Heptadienoic acid,7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]-5-oxocyclopentyl]-,methyl ester, rel-
- 中文别名：恩前列素
- 中文释义：恩前列素;恩前列腺素;[1Α,2Β(1E,3R^^),3Α]-7-[-3-羟基-2-(-3-羟基-4-苯氧基-1-丁烯基)-5-氧环戊基]-4,5-庚二烯酸甲酯
- 英文别名：methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate;
Camleed;
enprostil;
Enprostil (JAN/USAN/INN);
Syngard;
methyl (4,5,6R)-7-<(1R,2R,3R)-3-hydroxy-2-<(E)-(3R)-3-hydroxy-4-phenoxy-1-butenyl>-5-oxocyclopentyl>-4,5-heptadienoate;
Gardrine;
methyl (4,5,6S)-7-<(1R,2R,3R)-3-hydroxy-2-<(E)-(3R)-3-hydroxy-4-phenoxy-1-butenyl>-5-oxocyclopentyl>-4,5-heptadienoate;
Camleed (TN)
- CAS No.：73121-56-9
- 分子式：C23H28O6
- 分子量：400.46
- 精确分子量：400.18900
- PSA：93.06000
- InChI：InChI=1/C23H28O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-20,22,24,26H,8,11-12,15-16H2,1H3/b14-13-/t2?,17-,19+,20+,22+/m1/s1
- 分子结构式：
物化性质
- 密度：
- 1.201g/cm3
- 沸点：
- 552.9ºC at 760 mmHg
- 闪点：
- 185.7ºC
- 折射率：
- 1.586
- 其它信息：
1.性状：白色或类白色蜡状固体，在30℃软化，46℃液化。
2.溶解度：极易溶于水，溶于乙醇或丙二醇或碳酸丙烯酯。
3.UV最大吸收(甲醇)：220，265，271，277nm(ε10200，1380，1740，1450)。
安全信息
- 密度：
- 1.201g/cm3
- 沸点：
- 552.9ºC at 760 mmHg
- 闪点：
- 185.7ºC
- 折射率：
- 1.586
- 其它信息：
1.性状：白色或类白色蜡状固体，在30℃软化，46℃液化。
2.溶解度：极易溶于水，溶于乙醇或丙二醇或碳酸丙烯酯。
3.UV最大吸收(甲醇)：220，265，271，277nm(ε10200，1380，1740，1450)。
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- MI5433000
- CHEMICAL NAME :
- 4,5-Heptadienoic acid, 7-(3-hydroxy-2-(3-hydroxy-4-phenoxy-1-butenyl)-5-oxoc yclopentyl)-, methyl ester, (1-alpha,2-beta(1E,3R*),3-alpha)-
- CAS REGISTRY NUMBER :
- 73121-56-9
- LAST UPDATED :
- 199504
- DATA ITEMS CITED :
- 5
- MOLECULAR FORMULA :
- C23-H28-O6
- MOLECULAR WEIGHT :
- 400.51
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- >1600 ug/kg
- TOXIC EFFECTS :
- Lungs, Thorax, or Respiration - cyanosis Musculoskeletal - other changes Nutritional and Gross Metabolic - body temperature decrease
- REFERENCE :
- KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 23,2327,1989
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- >160 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 23,2327,1989
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1600 ug/kg
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Eye) - ptosis Behavioral - somnolence (general depressed activity) Gastrointestinal - changes in structure or function of salivary glands
- REFERENCE :
- KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 23,2327,1989
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 80 ug/kg
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Eye) - ptosis Behavioral - tremor Nutritional and Gross Metabolic - body temperature decrease
- REFERENCE :
- KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 23,2327,1989
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Primate - monkey
- DOSE/DURATION :
- >320 ug/kg
- TOXIC EFFECTS :
- Gastrointestinal - hypermotility, diarrhea Gastrointestinal - nausea or vomiting
- REFERENCE :
- KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 23,2327,1989
分子结构与计算化学数据
分子结构数据
1、 摩尔折射率：111.84
2、 摩尔体积（cm3/mol）：333.2
3、 等张比容（90.2K）：868.5
4、 表面张力（dyne/cm）：46.1
5、 极化率（10-24cm3）：44.33
计算化学数据
1.疏水参数计算参考值（XlogP）:1.3
2.氢键供体数量:2
3.氢键受体数量:6
4.可旋转化学键数量:11
5.互变异构体数量:3
6.拓扑分子极性表面积93.1
7.重原子数量:29
8.表面电荷:0
9.复杂度:613
10.同位素原子数量:0
11.确定原子立构中心数量:4
12.不确定原子立构中心数量:0
13.确定化学键立构中心数量:1
14.不确定化学键立构中心数量:0
15.共价键单元数量:1
