ethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoate

• ChemBase编号: 132034
• 分子式: C22H38O5
• 平均质量: 382.53412
• 单一同位素质量: 382.27192432
• SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OCC)O)O
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OCC)O
• InChI: InChI=1S/C22H38O5/c1-3-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27-4-2/h14-15,17-19,21,23,25H,3-13,16H2,1-2H3/b15-14+/t17-,18+,19+,21+/m0/s1
• InChIKey: LVDCZROIKIHUKJ-QZCLESEGSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoate
• IUPAC传统名: ethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoate
• 别名: Prostaglandin E1 ethyl ester

登记号

• CAS号: 35900-16-4
• EC号: 201-185-2
• MDL号: MFCD00133788
• PubChem SID: 162226311
• PubChem CID: 9800148

理论计算性质

• Acid pKa: 14.680474
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.089894
• LogD (pH = 7.4): 4.089894
• Log P: 4.089894
• 摩尔折射率: 107.8362 cm^3
• 极化性: 42.359562 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: 1 °C; 33.8 °F

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1231
• 德国WGK号: 2
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11-36-66-67
• 安全公开号: 16-26-29-33
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H319-H336
• GHS警示性声明: P210-P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1231 3/PG 2
• 欧盟补充危害声明: Repeated exposure may cause skin dryness or cracking.
• 保存温度: -20°C

产品相关信息

• 浓度: ~5 mg/mL in methyl acetate

详细说明

Sigma Aldrich - P0815

Biochem/physiol Actions
Ethyl ester form of prostaglandin E1, a vasodilator that activates adenylyl cyclase. Ethyl ester PGE1 converts to PGE1 by enzymatic hydrolysis.
包装
Packaged under Argon.