(1R,14R)-14-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one

• ChemBase编号: 129753
• 分子式: C23H22O7
• 平均质量: 410.41658
• 单一同位素质量: 410.13655304
• SMILES: CC1(C=Cc2c(O1)ccc1c2O[C@@H]2COc3cc(c(cc3[C@@]2(C1=O)O)OC)OC)C
• Canonical SMILES: COc1cc2c(cc1OC)OC[C@@H]1[C@@]2(O)C(=O)c2c(O1)c1C=CC(Oc1cc2)(C)C
• InChI: InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m1/s1
• InChIKey: AQBZCCQCDWNNJQ-AUSIDOKSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,14R)-14-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^5,^2^0]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one; (1R,14R)-14-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^5,^2^0]docosa-3,5,9,11,15,17,19-heptaen-13-one
• IUPAC传统名: tephrosin; (1R,14R)-14-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^5,^2^0]docosa-3,5,9,11,15,17,19-heptaen-13-one
• 别名: 12aβ-hydroxydeguelin; Tephrosin; Tephrosin

登记号

• CAS号: 76-80-2
• PubChem SID: 162224042
• PubChem CID: 114909
• CHEMBL: 241806
• 维基百科标题: Tephrosin

理论计算性质

• Acid pKa: 11.072497
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.712687
• LogD (pH = 7.4): 2.712596
• Log P: 2.7126882
• 摩尔折射率: 108.464 cm^3
• 极化性: 41.91155 Å^3
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder