(2R,5S,10S,14R,15R)-14-[(2R)-4-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl pyridine-3-carboxylate

• ChemBase编号: 203069
• 分子式: C35H53NO2
• 平均质量: 519.80082
• 单一同位素质量: 519.40762994
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@@H](OC(=O)c3cnccc3)CC4)C)CC2)CC[C@@H]1[C@@H](CC(CC(C)C)CC)C)C
• Canonical SMILES: CCC(C[C@H]([C@H]1CCC2[C@]1(C)CCC1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)c1cccnc1)C)CC(C)C
• InChI: InChI=1S/C35H53NO2/c1-7-25(19-23(2)3)20-24(4)30-12-13-31-29-11-10-27-21-28(38-33(37)26-9-8-18-36-22-26)14-16-34(27,5)32(29)15-17-35(30,31)6/h8-10,18,22-25,28-32H,7,11-17,19-21H2,1-6H3/t24-,25?,28+,29+,30-,31?,32?,34+,35-/m1/s1
• InChIKey: QXFNNZWRLWVWOK-BIRYKFHJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5S,10S,14R,15R)-14-[(2R)-4-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl pyridine-3-carboxylate
• IUPAC传统名: (2R,5S,10S,14R,15R)-14-[(2R)-4-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl pyridine-3-carboxylate

登记号

• PubChem SID: 164258979
• PubChem CID: 42648596

理论计算性质

• 摩尔折射率: 157.4312 cm^3
• 极化性: 62.30113 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 9.119966
• LogD (pH = 7.4): 9.122077
• Log P: 9.122105

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds