2-[(1S,2R,10S,11S,14R,15S,17S)-17-(acetyloxy)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate

• ChemBase编号: 210886
• 分子式: C25H32O7
• 平均质量: 444.51738
• 单一同位素质量: 444.21480336
• SMILES: [C@]12([C@@](C(=O)COC(=O)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)CC1)C)[C@H](C2)OC(=O)C)O)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)C=CC(=O)C=C1CC3)CC[C@]2(O)C(=O)COC(=O)C
• InChI: InChI=1S/C25H32O7/c1-14(26)31-13-21(29)25(30)10-8-19-18-6-5-16-11-17(28)7-9-23(16,3)22(18)20(32-15(2)27)12-24(19,25)4/h7,9,11,18-20,22,30H,5-6,8,10,12-13H2,1-4H3/t18-,19-,20-,22+,23-,24-,25-/m0/s1
• InChIKey: NTDDKQGHIJOKSN-WEXULQILSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2R,10S,11S,14R,15S,17S)-17-(acetyloxy)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate
• IUPAC传统名: 2-[(1S,2R,10S,11S,14R,15S,17S)-17-(acetyloxy)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate

登记号

• PubChem SID: 164266796
• PubChem CID: 14885135

理论计算性质

• Acid pKa: 12.612475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1552408
• LogD (pH = 7.4): 2.1552382
• Log P: 2.1552408
• 摩尔折射率: 116.7963 cm^3
• 极化性: 45.732487 Å^3
• 极化表面积: 106.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds