7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 3,4,5-trihydroxybenzoate

• ChemBase编号: 126450
• 分子式: C41H28O26
• 平均质量: 936.64542
• 单一同位素质量: 936.08688102
• SMILES: C1C2C(C3C(C(O2)OC(=O)c2cc(c(c(c2)O)O)O)OC(=O)c2cc(c(c(c2c2c(c(c(cc2C(=O)O3)O)O)O)O)O)O)OC(=O)c2cc(c(c(c2c2c(c(c(cc2C(=O)O1)O)O)O)O)O)O
• Canonical SMILES: O=C(c1cc(O)c(c(c1)O)O)OC1OC2COC(=O)c3cc(O)c(c(c3c3c(C(=O)OC2C2C1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O
• InChI: InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2
• InChIKey: SWRFKGRMQVLMKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^2,^1^9.0^5,^1^0.0^1^1,^1^6.0^2^6,^3^1.0^3^2,^3^7]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 3,4,5-trihydroxybenzoate
• IUPAC传统名: casuarictin
• 别名: Sanguiin H 11; Sanguiin H-11; 1(beta)-O-Galloylpedunculagin; 1(.beta.)-O-Galloylpedunculagin; Casuarictin

登记号

• CAS号: 79786-00-8
• PubChem SID: 162220784
• PubChem CID: 73644; 452242
• CHEMBL: 1076705
• 维基百科标题: Casuarictin

理论计算性质

• Acid pKa: 7.2507854
• 质子受体: 21
• 质子供体: 15
• LogD (pH = 5.5): 3.5308135
• LogD (pH = 7.4): 3.0240288
• Log P: 3.5384393
• 摩尔折射率: 212.9033 cm^3
• 极化性: 83.655975 Å^3
• 极化表面积: 444.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false