8a-methyl-5-methylidene-3-[(octadecylamino)methyl]-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase编号: 184582
• 分子式: C33H59NO2
• 平均质量: 501.82706
• 单一同位素质量: 501.45458013
• SMILES: C1(=O)C(C2C(O1)CC1(C(C2)C(=C)CCC1)C)CNCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCNCC1C(=O)OC2C1CC1C(=C)CCCC1(C2)C
• InChI: InChI=1S/C33H59NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-34-26-29-28-24-30-27(2)21-20-22-33(30,3)25-31(28)36-32(29)35/h28-31,34H,2,4-26H2,1,3H3
• InChIKey: BOEKFXVBTLFYPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8a-methyl-5-methylidene-3-[(octadecylamino)methyl]-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC传统名: 8a-methyl-5-methylidene-3-[(octadecylamino)methyl]-octahydro-3H-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164240492
• PubChem CID: 3702790

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.5868845
• LogD (pH = 7.4): 7.2389145
• Log P: 9.809109
• 摩尔折射率: 152.8884 cm^3
• 极化性: 61.42223 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 19
• 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