(1S,2R,5S,10S,11S,13R,14S,15S)-14-acetyl-13-ethyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase编号: 209107
• 分子式: C25H38O3
• 平均质量: 386.56742
• 单一同位素质量: 386.28209508
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](OC(=O)C)CC4)C)CC2)C[C@H]([C@@H]1C(=O)C)CC)C
• Canonical SMILES: CC[C@@H]1C[C@@H]2[C@]([C@H]1C(=O)C)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C
• InChI: InChI=1S/C25H38O3/c1-6-17-13-22-20-8-7-18-14-19(28-16(3)27)9-11-24(18,4)21(20)10-12-25(22,5)23(17)15(2)26/h7,17,19-23H,6,8-14H2,1-5H3/t17-,19+,20-,21+,22+,23+,24+,25+/m1/s1
• InChIKey: QBDHHZLEIBPNSS-UVQPOKPKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265017
• PubChem CID: 10293551

理论计算性质

• Acid pKa: 19.366274
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7540717
• LogD (pH = 7.4): 4.7540717
• Log P: 4.7540717
• 摩尔折射率: 112.0578 cm^3
• 极化性: 44.455315 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: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds