14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 153491
• 分子式: C19H28O3
• 平均质量: 304.42382
• 单一同位素质量: 304.20384476
• SMILES: CC12CCC(=O)C=C1CCC1C2C(CC2(C1CCC2O)C)O
• Canonical SMILES: O=C1CCC2(C(=C1)CCC1C2C(O)CC2(C1CCC2O)C)C
• InChI: InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-17,21-22H,3-8,10H2,1-2H3
• InChIKey: YQDZGFAYWGWSJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC传统名: 14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• 别名: 11β,17β-Dihydroxyandrost-4-en-3-one; 4-Androstene-11β,17β-diol-3-one; 11β-Hydroxytestosterone

登记号

• CAS号: 1816-85-9
• MDL号: MFCD00010481
• PubChem SID: 24895621; 162247630
• PubChem CID: 234526

理论计算性质

• Acid pKa: 14.483113
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0566585
• LogD (pH = 7.4): 2.0566585
• Log P: 2.0566585
• 摩尔折射率: 86.0223 cm^3
• 极化性: 33.878315 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: light yellow crystalline

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 61-40
• 安全公开号: 22-36/37/39
• GHS危险品标识: GHS08
• GHS警示词: Danger
• GHS危险声明: H351-H360
• GHS警示性声明: P201-P281-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
• 毒品管制信息: USDEA Schedule III; Home Office Schedule 4.2; regulated under CDSA - not available from Sigma-Aldrich Canada

产品相关信息

• Empirical Formula (Hill Notation): C19H28O3

详细说明

Sigma Aldrich - H4128

Biochem/physiol Actions
Structure-activity relationships of 11-substituted testosterone derivatives as progesterone agonists, and their effect on growth and differentiation of human decidual cells.1