(2R,14R,15S)-14-acetyl-5-(acetyloxy)-2,8,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-14-yl hexanoate

• ChemBase编号: 181546
• 分子式: C30H44O5
• 平均质量: 484.66736
• 单一同位素质量: 484.31887451
• SMILES: C12=CC(OC(=O)C)CC[C@@]1(C1C(C=C2C)C2[C@@]([C@@](CC2)(OC(=O)CCCCC)C(=O)C)(CC1)C)C
• Canonical SMILES: CCCCCC(=O)O[C@@]1(CCC2[C@]1(C)CCC1C2C=C(C2=CC(CC[C@]12C)OC(=O)C)C)C(=O)C
• InChI: InChI=1S/C30H44O5/c1-7-8-9-10-27(33)35-30(20(3)31)16-13-25-23-17-19(2)26-18-22(34-21(4)32)11-14-28(26,5)24(23)12-15-29(25,30)6/h17-18,22-25H,7-16H2,1-6H3/t22?,23?,24?,25?,28-,29+,30+/m1/s1
• InChIKey: ZPYPZEQRDUNLER-ZLKMCFEPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,14R,15S)-14-acetyl-5-(acetyloxy)-2,8,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-14-yl hexanoate
• IUPAC传统名: (2R,14R,15S)-14-acetyl-5-(acetyloxy)-2,8,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-14-yl hexanoate

登记号

• PubChem SID: 164237456
• PubChem CID: 16395229

理论计算性质

• Acid pKa: 17.83033
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.787773
• LogD (pH = 7.4): 5.787773
• Log P: 5.787773
• 摩尔折射率: 137.1342 cm^3
• 极化性: 54.18605 Å^3
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds