(1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl 3-cyclopentylpropanoate

• ChemBase编号: 109356
• 分子式: C26H36O3
• 平均质量: 396.56224
• 单一同位素质量: 396.26644501
• SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1
• Canonical SMILES: O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O)CCC1CCCC1
• InChI: InChI=1S/C26H36O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h8,10,16-17,21-24,27H,2-7,9,11-15H2,1H3/t21-,22-,23+,24+,26+/m1/s1
• InChIKey: UOACKFBJUYNSLK-XRKIENNPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl 3-cyclopentylpropanoate; (1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl 3-cyclopentylpropanoate
• IUPAC传统名: ECP; depofemin
• 别名: ESTRADIOL CYCLOPENTYLPROPIONATE; 17β-Estradiol-17-cypionate; Estradiol cypionate; 1,3,5(10)-Estratriene-3,17β-diol 17-cyclopentylpropionate; 3,17β-Hydroxy-1,3,5(10)-estratriene 17-cyclopentylpropionate; Depoestradiol; β-Estradiol 17-cypionate; Depofemin

登记号

• CAS号: 313-06-4
• EC号: 206-237-8
• MDL号: MFCD00056558
• PubChem SID: 24894663; 162094776
• PubChem CID: 9403
• Chemspider ID: 9033
• 维基百科标题: Estradiol_cypionate

理论计算性质

• Acid pKa: 10.327061
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.488724
• LogD (pH = 7.4): 6.4882197
• Log P: 6.4887304
• 摩尔折射率: 114.8335 cm^3
• 极化性: 45.45951 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

安全信息

• RTECS编号: KG4600000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 45-46-61-20/21/22
• 安全公开号: 53-22-36/37/39-45
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H302-H312-H332-H350-H360
• GHS警示性声明: P201-P280-P308 + P313
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

药理学性质

• 给药途径: Oral, IM
• 法定药品分级: Rx-only

产品相关信息

• 纯度: 97%

详细说明

MP Biomedicals - 05210754

MP Biomedicals Rare Chemical collection