3-[(3aR,6R)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid

• ChemBase编号: 192769
• 分子式: C26H44O3
• 平均质量: 404.62576
• 单一同位素质量: 404.32904527
• SMILES: [C@@]12(C(C3C([C@](C(=O)CC3)(CCC(=O)O)C)CC2)CCC1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: CC(CCC[C@H](C1CCC2[C@]1(C)CCC1C2CCC(=O)[C@]1(C)CCC(=O)O)C)C
• InChI: InChI=1S/C26H44O3/c1-17(2)7-6-8-18(3)20-10-11-21-19-9-12-23(27)26(5,16-14-24(28)29)22(19)13-15-25(20,21)4/h17-22H,6-16H2,1-5H3,(H,28,29)/t18-,19?,20?,21?,22?,25-,26-/m1/s1
• InChIKey: YSWDCQJTPYALJE-OOCKYOFASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3aR,6R)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid
• IUPAC传统名: 3-[(3aR,6R)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

登记号

• PubChem SID: 164248679
• PubChem CID: 16397913

理论计算性质

• Acid pKa: 4.6566653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.193715
• LogD (pH = 7.4): 4.4160657
• Log P: 7.094369
• 摩尔折射率: 117.7092 cm^3
• 极化性: 47.012787 Å^3
• 极化表面积: 54.37 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