4-[(2S,15R)-2,5,7,11-tetrahydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 182016
• 分子式: C22H32O6
• 平均质量: 392.48588
• 单一同位素质量: 392.21988874
• SMILES: C12([C@@](C(C3=CC(=O)OC3)CC2)(CCC2[C@@]3(C(CC(CC3)O)(CCC12)O)O)C)O
• Canonical SMILES: OC1CC[C@]2(C(C1)(O)CCC1C2CC[C@]2(C1(O)CCC2C1=CC(=O)OC1)C)O
• InChI: InChI=1S/C22H32O6/c1-19-6-3-17-16(4-7-20(25)11-14(23)2-8-22(17,20)27)21(19,26)9-5-15(19)13-10-18(24)28-12-13/h10,14-17,23,25-27H,2-9,11-12H2,1H3/t14?,15?,16?,17?,19-,20?,21?,22+/m1/s1
• InChIKey: ALVUMSOFCVPNTF-CYGPXICKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,15R)-2,5,7,11-tetrahydroxy-15-methyltetracyclo[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,15R)-2,5,7,11-tetrahydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

登记号

• PubChem SID: 164237926
• PubChem CID: 42648514

理论计算性质

• Acid pKa: 7.1826353
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.4449516
• LogD (pH = 7.4): 0.031517275
• Log P: 0.45386767
• 摩尔折射率: 102.1011 cm^3
• 极化性: 40.66392 Å^3
• 极化表面积: 107.22 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

• 简要说明: Racemic
• 分类: Rare Genuine Natural Compounds