(4R,8S,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

• ChemBase编号: 133595
• 分子式: C24H31FO6
• 平均质量: 434.4977432
• 单一同位素质量: 434.21046693
• SMILES: CC1(O[C@@H]2CC3C4C[C@@H](C5=CC(=O)C=CC5(C4C(CC3([C@@]2(O1)C(=O)CO)C)O)C)F)C
• Canonical SMILES: OCC(=O)[C@@]12OC(O[C@@H]1CC1C2(C)CC(O)C2C1C[C@@H](C1=CC(=O)C=CC21C)F)(C)C
• InChI: InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13?,14?,16-,17?,19+,20?,22?,23?,24+/m0/s1
• InChIKey: XSFJVAJPIHIPKU-CCRGDLLISA-N

名称和登记号

名称

• IUPAC标准名: (4R,8S,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-14,17-dien-16-one
• IUPAC传统名: (4R,8S,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-14,17-dien-16-one
• 别名: 6-Fluoro-11,16α,17,21-tetrahydroxypregna-1,4-diene-3,20-dione 16,17-acetonide; Flunisolide

登记号

• CAS号: 3385-03-3
• EC号: 222-193-2
• MDL号: MFCD00133324
• PubChem SID: 24894879; 162227872
• PubChem CID: 5702174

理论计算性质

• Acid pKa: 13.726746
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5607916
• LogD (pH = 7.4): 1.5607915
• Log P: 1.5607916
• 摩尔折射率: 111.8852 cm^3
• 极化性: 43.367012 Å^3
• 极化表面积: 93.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+)
• 德国WGK号: 3
• 危险公开号: 28
• 安全公开号: 28-36/37-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H300
• GHS警示性声明: P264-P301 + P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

产品相关信息

• 纯度: ≥97%