1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl acetate

• ChemBase编号: 105264
• 分子式: C22H30O6
• 平均质量: 390.47
• 单一同位素质量: 390.20423868
• SMILES: CC1CC2(OC(=O)C)C(C3C=C(CO)CC4(O)C(C=C(C)C4=O)C13O)C2(C)C
• Canonical SMILES: OCC1=CC2C3C(C3(C)C)(OC(=O)C)CC(C2(C2C(C1)(O)C(=O)C(=C2)C)O)C
• InChI: InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3
• InChIKey: BOJKFRKNLSCGHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl acetate
• IUPAC传统名: 1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl acetate
• 别名: Prostratin; 12-DEOXYPHORBOL 13-ACETATE

登记号

• CAS号: 60857-08-1
• PubChem SID: 162092003
• PubChem CID: 4962

理论计算性质

• Acid pKa: 12.574634
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6935895
• LogD (pH = 7.4): 0.69358665
• Log P: 0.69358957
• 摩尔折射率: 103.6662 cm^3
• 极化性: 40.592663 Å^3
• 极化表面积: 104.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: 0°C

详细说明

MP Biomedicals - 02159579

Weak mouse ear irritant.
Possible carcinogen