(1R,4S,6R,7R,11Z)-4-hydroxy-4-[(1R)-1-hydroxyethyl]-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl acetate

• ChemBase编号: 206303
• 分子式: C21H31NO9
• 平均质量: 441.47214
• 单一同位素质量: 441.19988158
• SMILES: [C@@]1(C(=O)O[C@H]2C(=O)C(=CCN(CC2)C)COC(=O)[C@@]([C@@H](C1)C)(OC(=O)C)C)([C@H](O)C)O
• Canonical SMILES: CN1CC[C@H]2OC(=O)[C@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)[C@H](O)C
• InChI: InChI=1S/C21H31NO9/c1-12-10-21(28,13(2)23)19(27)30-16-7-9-22(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,23,28H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20-,21+/m1/s1
• InChIKey: MPJBVZKNLCGQHF-XAHVSKGQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S,6R,7R,11Z)-4-hydroxy-4-[(1R)-1-hydroxyethyl]-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl acetate
• IUPAC传统名: (1R,4S,6R,7R,11Z)-4-hydroxy-4-[(1R)-1-hydroxyethyl]-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl acetate

登记号

• PubChem SID: 164262213
• PubChem CID: 16401574

理论计算性质

• Acid pKa: 11.467769
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.248686
• LogD (pH = 7.4): 0.06704489
• Log P: 0.19386539
• 摩尔折射率: 108.2444 cm^3
• 极化性: 43.021103 Å^3
• 极化表面积: 139.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds