(15S)-14-(acetyloxy)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl acetate

• ChemBase编号: 184769
• 分子式: C23H30O5
• 平均质量: 386.4813
• 单一同位素质量: 386.20932406
• SMILES: C1([C@@]2(C(C3C(c4c(CC3)cc(cc4)OC)CC2)CC1)C)(OC(=O)C)OC(=O)C
• Canonical SMILES: COc1ccc2c(c1)CCC1C2CC[C@]2(C1CCC2(OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C23H30O5/c1-14(24)27-23(28-15(2)25)12-10-21-20-7-5-16-13-17(26-4)6-8-18(16)19(20)9-11-22(21,23)3/h6,8,13,19-21H,5,7,9-12H2,1-4H3/t19?,20?,21?,22-/m0/s1
• InChIKey: LMOAKIHOZGZJJD-YTZNMQJJSA-N

名称和登记号

名称

• IUPAC标准名: (15S)-14-(acetyloxy)-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl acetate
• IUPAC传统名: (15S)-14-(acetyloxy)-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl acetate

登记号

• PubChem SID: 164240679
• PubChem CID: 16396080

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.355261
• LogD (pH = 7.4): 4.355261
• Log P: 4.355261
• 摩尔折射率: 104.2677 cm^3
• 极化性: 41.509514 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 5
• 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