4-[(2S,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 200548
• 分子式: C23H32O4
• 平均质量: 372.49778
• 单一同位素质量: 372.2300595
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CCC2[C@@]3(C(CC(=O)CC3)CC[C@@H]12)C)C)O
• Canonical SMILES: O=C1CC[C@]2(C(C1)CC[C@@H]1C2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C
• InChI: InChI=1S/C23H32O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15,17-19,26H,3-10,12-13H2,1-2H3/t15?,17-,18?,19-,21+,22-,23+/m1/s1
• InChIKey: REJBTXQSIQFRRE-HMIXFDCGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC传统名: 4-[(2S,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

登记号

• PubChem SID: 164256458
• PubChem CID: 16399658

理论计算性质

• Acid pKa: 7.1826363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2659392
• LogD (pH = 7.4): 2.852506
• Log P: 3.2748554
• 摩尔折射率: 102.6125 cm^3
• 极化性: 40.667744 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds