(1R,14R)-11,14-dihydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,9,11,15,17,19-heptaen-13-one

• ChemBase编号: 306012
• 分子式: C23H22O8
• 平均质量: 426.41598
• 单一同位素质量: 426.13146766
• SMILES: c12cc(c3c(c1C=CC(O2)(C)C)O[C@H]1[C@@](C3=O)(c2cc(c(cc2OC1)OC)OC)O)O
• Canonical SMILES: COc1cc2OC[C@@H]3[C@@](c2cc1OC)(O)C(=O)c1c(O3)c2C=CC(Oc2cc1O)(C)C
• InChI: InChI=1S/C23H22O8/c1-22(2)6-5-11-14(31-22)8-13(24)19-20(11)30-18-10-29-15-9-17(28-4)16(27-3)7-12(15)23(18,26)21(19)25/h5-9,18,24,26H,10H2,1-4H3/t18-,23-/m1/s1
• InChIKey: OFLCPNIRDVOOEZ-WZONZLPQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,14R)-11,14-dihydroxy-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: (1R,14R)-11,14-dihydroxy-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: 11-Hydroxytephrosin

登记号

• CAS号: 72458-85-6

理论计算性质

• Acid pKa: 8.744726
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 3.0588777
• LogD (pH = 7.4): 3.040069
• Log P: 3.0591228
• 摩尔折射率: 110.4449 cm^3
• 极化性: 42.553497 Å^3
• 极化表面积: 103.68 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: Yellow powder