(2S,5R,7S,14R,15R)-14-[(2R,3E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-ol

• ChemBase编号: 206747
• 分子式: C29H48O
• 平均质量: 412.69082
• 单一同位素质量: 412.37051616
• SMILES: C12=CC[C@@H]3[C@@](C2CC[C@]2(C1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)CC)C)C)(CC[C@H](C3)O)C
• Canonical SMILES: CC[C@H](C(C)C)/C=C/[C@H]([C@H]1CCC2[C@]1(C)CCC1C2=CC[C@@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21+,22+,23-,25-,26?,27?,28+,29-/m1/s1
• InChIKey: JZVFJDZBLUFKCA-MMJDGLNLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,5R,7S,14R,15R)-14-[(2R,3E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-ol
• IUPAC传统名: (2S,5R,7S,14R,15R)-14-[(2R,3E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-ol

登记号

• PubChem SID: 164262657
• PubChem CID: 16401683

理论计算性质

• Acid pKa: 18.361778
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 7.482555
• LogD (pH = 7.4): 7.482555
• Log P: 7.482555
• 摩尔折射率: 130.8827 cm^3
• 极化性: 51.43686 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds