(1S,2R,5R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 3-iodobenzoate

• ChemBase编号: 209794
• 分子式: C28H35IO3
• 平均质量: 546.48017
• 单一同位素质量: 546.16309298
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@H](OC(=O)c3cc(I)ccc3)CC4)C)CC2)CC[C@@H]1C(=O)C)C
• Canonical SMILES: CC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)OC(=O)c1cccc(c1)I
• InChI: InChI=1S/C28H35IO3/c1-17(30)23-9-10-24-22-8-7-19-16-21(32-26(31)18-5-4-6-20(29)15-18)11-13-27(19,2)25(22)12-14-28(23,24)3/h4-7,15,21-25H,8-14,16H2,1-3H3/t21-,22+,23-,24+,25+,27+,28-/m1/s1
• InChIKey: ZQIAUMJMNRWQQO-LOZGSCJYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3-iodobenzoate
• IUPAC传统名: (1S,2R,5R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3-iodobenzoate

登记号

• PubChem SID: 164265704
• PubChem CID: 16402959

理论计算性质

• Acid pKa: 19.403038
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.005603
• LogD (pH = 7.4): 7.005603
• Log P: 7.005603
• 摩尔折射率: 136.9412 cm^3
• 极化性: 53.47249 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds