2,12-dimethyl (2R,5S,7R,8S,12R,15S,17R,18S,19R,24R)-19,24-dihydroxy-2,8,12,18-tetramethyl-20,23-dioxoheptacyclo[12.6.2.28,11.04,9.05,7.015,17.018,22]tetracosa-1(21),4(9),10,14(22)-tetraene-2,12-dicarboxylate

• ChemBase编号: 306337
• 分子式: C32H36O8
• 平均质量: 548.62344
• 单一同位素质量: 548.24101811
• SMILES: [C@@]12(C3=C([C@@H]4[C@H]2C4)C[C@](C2=CC4=C([C@@H]5[C@H]([C@@]4([C@H](C2=O)O)C)C5)C[C@](C(=C3)C(=O)[C@@H]1O)(C(=O)OC)C)(C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@]1(C)CC2=C3C=C(C(=O)[C@@H]([C@]3([C@H]3[C@@H]2C3)C)O)[C@](CC2=C3C=C1C(=O)[C@@H]([C@@]3(C)[C@H]1[C@@H]2C1)O)(C)C(=O)OC
• InChI: InChI=1S/C32H36O8/c1-29(27(37)39-5)11-15-13-7-17(13)32(4)20(15)10-22(24(34)26(32)36)30(2,28(38)40-6)12-16-14-8-18(14)31(3)19(16)9-21(29)23(33)25(31)35/h9-10,13-14,17-18,25-26,35-36H,7-8,11-12H2,1-6H3/t13-,14-,17-,18-,25+,26+,29-,30-,31+,32+/m1/s1
• InChIKey: YSPXFYFVBVEVBW-WCQVQBNASA-N

名称和登记号

名称

• IUPAC标准名: 2,12-dimethyl (2R,5S,7R,8S,12R,15S,17R,18S,19R,24R)-19,24-dihydroxy-2,8,12,18-tetramethyl-20,23-dioxoheptacyclo[12.6.2.2^8,^1^1.0^4,^9.0^5,^7.0^1^5,^1^7.0^1^8,^2^2]tetracosa-1(21),4(9),10,14(22)-tetraene-2,12-dicarboxylate
• IUPAC传统名: 2,12-dimethyl (2R,5S,7R,8S,12R,15S,17R,18S,19R,24R)-19,24-dihydroxy-2,8,12,18-tetramethyl-20,23-dioxoheptacyclo[12.6.2.2^8,^1^1.0^4,^9.0^5,^7.0^1^5,^1^7.0^1^8,^2^2]tetracosa-1(21),4(9),10,14(22)-tetraene-2,12-dicarboxylate
• 别名: Cycloshizukaol A

登记号

• CAS号: 150033-85-5

理论计算性质

• Acid pKa: 12.570683
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9715805
• LogD (pH = 7.4): 1.9715775
• Log P: 1.9715805
• 摩尔折射率: 145.8818 cm^3
• 极化性: 56.57345 Å^3
• 极化表面积: 127.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder