(1S,2S,5R,7S,10R,11S,13R,14R,15S)-14-acetyl-14-hydroperoxy-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

• ChemBase编号: 208549
• 分子式: C24H38O5
• 平均质量: 406.55552
• 单一同位素质量: 406.27192432
• SMILES: [C@]12([C@]([C@@H](C[C@H]1[C@H]1[C@@H]([C@@]3([C@H](C[C@H](OC(=O)C)CC3)CC1)C)CC2)C)(C(=O)C)OO)C
• Canonical SMILES: OO[C@]1(C(=O)C)[C@H](C)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)OC(=O)C
• InChI: InChI=1S/C24H38O5/c1-14-12-21-19-7-6-17-13-18(28-16(3)26)8-10-22(17,4)20(19)9-11-23(21,5)24(14,29-27)15(2)25/h14,17-21,27H,6-13H2,1-5H3/t14-,17+,18-,19-,20+,21+,22+,23+,24+/m1/s1
• InChIKey: SZGJLABGQCABNH-QIKFHYIKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,5R,7S,10R,11S,13R,14R,15S)-14-acetyl-14-hydroperoxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• IUPAC传统名: (1S,2S,5R,7S,10R,11S,13R,14R,15S)-14-acetyl-14-hydroperoxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate

登记号

• PubChem SID: 164264459
• PubChem CID: 16402312

理论计算性质

• Acid pKa: 11.679303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.494946
• LogD (pH = 7.4): 4.4949236
• Log P: 4.4949465
• 摩尔折射率: 109.28 cm^3
• 极化性: 44.180763 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds