14-(3,6-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

• ChemBase编号: 103229
• 分子式: C27H44O6
• 平均质量: 464.63466
• 单一同位素质量: 464.31378913
• SMILES: CC(C(O)CCC(C)(C)O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C
• Canonical SMILES: OC(C(C1CCC2(C1(C)CCC1C2=CC(=O)C2C1(C)CC(O)C(C2)O)O)C)CCC(O)(C)C
• InChI: InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3
• InChIKey: UPEZCKBFRMILAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(3,6-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one
• IUPAC传统名: 14-(3,6-dihydroxy-6-methylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one
• 别名: α-Ecdysone; 2β,3β,14α,22(R),25-Pentahydroxy-7-cholesten-6-one; α-ECDYSTERONE

登记号

• CAS号: 3604-87-3
• EC号: 222-760-4
• PubChem SID: 162090638
• PubChem CID: 4233007

理论计算性质

• Acid pKa: 13.507042
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): 1.6912082
• LogD (pH = 7.4): 1.6912079
• Log P: 1.6912082
• 摩尔折射率: 127.4247 cm^3
• 极化性: 50.48899 Å^3
• 极化表面积: 118.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 239-242°C

安全信息

• 保存条件: 0°C, Store Under Nitrogen
• RTECS编号: FZ8170000

详细说明

MP Biomedicals - 02151023

Insect moulting hormone.