1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11(16),12,14,17,19,21,32(37),33,35-decaen-28-yl 3,4,5-trihydroxybenzoate

• ChemBase编号: 306071
• 分子式: C41H28O27
• 平均质量: 952.64482
• 单一同位素质量: 952.08179564
• SMILES: C12C3C(OC(C1OC(=O)C1=CC(=O)C4(C(C1c1c(C(=O)O3)cc(c(c1O4)O)O)(O)O)O)COC(=O)c1c(c3c(cc(c(c3O)O)O)C(=O)O2)c(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O
• Canonical SMILES: O=C(c1cc(O)c(c(c1)O)O)OC1OC2COC(=O)c3cc(O)c(c(c3c3c(C(=O)OC4C1OC(=O)c1cc(O)c(c5c1C1C(=CC(=O)C(O5)(C1(O)O)O)C(=O)OC24)O)cc(O)c(c3O)O)O)O
• InChI: InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2
• InChIKey: JQQBXPCJFAKSPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.0^4,^3^8.0^7,^2^6.0^8,^2^9.0^1^1,^1^6.0^1^7,^2^2.0^3^2,^3^7]tetraconta-3,11(16),12,14,17,19,21,32(37),33,35-decaen-28-yl 3,4,5-trihydroxybenzoate
• IUPAC传统名: 1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.0^4,^3^8.0^7,^2^6.0^8,^2^9.0^1^1,^1^6.0^1^7,^2^2.0^3^2,^3^7]tetraconta-3,11(16),12,14,17,19,21,32(37),33,35-decaen-28-yl 3,4,5-trihydroxybenzoate
• 别名: Geraniin

登记号

• CAS号: 60976-49-0

理论计算性质

• Acid pKa: 5.659563
• 质子受体: 22
• 质子供体: 14
• LogD (pH = 5.5): 1.9709347
• LogD (pH = 7.4): 0.14256321
• Log P: 2.2012348
• 摩尔折射率: 210.5563 cm^3
• 极化性: 82.52107 Å^3
• 极化表面积: 450.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder