(1S,2R,5S,10S,11R,14R)-2-methyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 4-aminobenzoate

• ChemBase编号: 209964
• 分子式: C33H49NO2
• 平均质量: 491.74766
• 单一同位素质量: 491.37632981
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CCC1[C@H]3CC[C@@H]1[C@@H](CCCC(C)C)C)C[C@@H](OC(=O)c1ccc(N)cc1)CC2)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2C1CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)c1ccc(cc1)N)C)C
• InChI: InChI=1S/C33H49NO2/c1-21(2)6-5-7-22(3)27-14-15-29-28(27)16-17-31-30(29)13-10-24-20-26(18-19-33(24,31)4)36-32(35)23-8-11-25(34)12-9-23/h8-12,21-22,26-31H,5-7,13-20,34H2,1-4H3/t22-,26+,27-,28?,29-,30+,31+,33+/m1/s1
• InChIKey: INJDWBKZKNIFDN-JLIZFNAUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,10S,11R,14R)-2-methyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 4-aminobenzoate
• IUPAC传统名: (1S,2R,5S,10S,11R,14R)-2-methyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 4-aminobenzoate

登记号

• PubChem SID: 164265874
• PubChem CID: 16403049

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 8.4784355
• LogD (pH = 7.4): 8.479206
• Log P: 8.479216
• 摩尔折射率: 150.6638 cm^3
• 极化性: 58.809826 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 8
• 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