(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-14-yl acetate

• ChemBase编号: 132869
• 分子式: C22H30O7
• 平均质量: 406.4694
• 单一同位素质量: 406.1991533
• SMILES: C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]2[C@]1([C@@H]1C=C(C(=O)[C@]1(CC(=C2)CO)O)C)O)O)OC(=O)C
• Canonical SMILES: OCC1=C[C@H]2[C@@H]3C([C@]3(O)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)C)(C)C
• InChI: InChI=1S/C22H30O7/c1-10-6-15-20(26,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,28)18(29-12(3)24)11(2)21(14,15)27/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3/t11-,14+,15-,16?,18-,20-,21-,22-/m1/s1
• InChIKey: NVKVYBPQQUTLSY-SDHTZHOASA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^2,^6.0^1^1,^1^3]pentadeca-3,8-dien-14-yl acetate
• IUPAC传统名: (1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^2,^6.0^1^1,^1^3]pentadeca-3,8-dien-14-yl acetate
• 别名: Phorbol 12-acetate

登记号

• CAS号: 70470-59-6
• MDL号: MFCD00056372
• PubChem SID: 162227146; 24899033
• PubChem CID: 499952

理论计算性质

• 摩尔折射率: 104.9289 cm^3
• 极化性: 41.24931 Å^3
• 极化表面积: 124.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.506614
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.33975738
• LogD (pH = 7.4): -0.33976072
• Log P: -0.33975732

分子性质

安全信息

• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 26/27/28-36/37/38
• 安全公开号: 26-27-36/37/39-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H300-H310-H315-H319-H330-H335
• GHS警示性声明: P260-P264-P280-P284-P302 + P350-P305 + P351 + P338
• 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
• RID/ADR: UN 2811 6.1/PG 3