2-[(1S,2R,8S,10S,11S,13R,14R,15S,17S)-17-(acetyloxy)-14-hydroperoxy-2,8,13,15-tetramethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate

• ChemBase编号: 209304
• 分子式: C27H36O8
• 平均质量: 488.56994
• 单一同位素质量: 488.24101811
• SMILES: [C@]12([C@]([C@@H](C[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)[C@H](C1)C)C)[C@H](C2)OC(=O)C)C)(C(=O)COC(=O)C)OO)C
• Canonical SMILES: OO[C@@]1([C@H](C)C[C@@H]2[C@]1(C)C[C@H](OC(=O)C)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C)C(=O)COC(=O)C
• InChI: InChI=1S/C27H36O8/c1-14-9-19-21-10-15(2)27(35-32,23(31)13-33-16(3)28)26(21,6)12-22(34-17(4)29)24(19)25(5)8-7-18(30)11-20(14)25/h7-8,11,14-15,19,21-22,24,32H,9-10,12-13H2,1-6H3/t14-,15+,19-,21-,22-,24+,25-,26-,27-/m0/s1
• InChIKey: VZKVPNVMKJHQHX-CKEYTEJKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2R,8S,10S,11S,13R,14R,15S,17S)-17-(acetyloxy)-14-hydroperoxy-2,8,13,15-tetramethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate
• IUPAC传统名: 2-[(1S,2R,8S,10S,11S,13R,14R,15S,17S)-17-(acetyloxy)-14-hydroperoxy-2,8,13,15-tetramethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate

登记号

• PubChem SID: 164265214
• PubChem CID: 16402708

理论计算性质

• Acid pKa: 11.678427
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2565677
• LogD (pH = 7.4): 3.2565453
• Log P: 3.256568
• 摩尔折射率: 127.1667 cm^3
• 极化性: 50.123066 Å^3
• 极化表面积: 116.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds