(2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

• ChemBase编号: 224102
• 分子式: C38H56O4
• 平均质量: 576.84884
• 单一同位素质量: 576.41786027
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@@H](OC(=O)/C=C/c3cc(c(cc3)OC)OC)CC4)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: COc1cc(/C=C/C(=O)O[C@H]2CC[C@]3(C(=CCC4C3CC[C@]3(C4CC[C@@H]3[C@@H](CCCC(C)C)C)C)C2)C)ccc1OC
• InChI: InChI=1S/C38H56O4/c1-25(2)9-8-10-26(3)31-15-16-32-30-14-13-28-24-29(19-21-37(28,4)33(30)20-22-38(31,32)5)42-36(39)18-12-27-11-17-34(40-6)35(23-27)41-7/h11-13,17-18,23,25-26,29-33H,8-10,14-16,19-22,24H2,1-7H3/b18-12+/t26-,29+,30?,31-,32?,33?,37+,38-/m1/s1
• InChIKey: JOCKSCIXCYCHDZ-VYRRUVOJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
• IUPAC传统名: (2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

登记号

• PubChem SID: 164280012
• PubChem CID: 51052091

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 9.831437
• LogD (pH = 7.4): 9.831437
• Log P: 9.831437
• 摩尔折射率: 173.1106 cm^3
• 极化性: 68.079216 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds