2-[(2R,8S,10S,15S,17S)-17-hydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6,13-trien-14-yl]-2-oxoethyl acetate

• ChemBase编号: 205235
• 分子式: C24H30O5
• 平均质量: 398.492
• 单一同位素质量: 398.20932406
• SMILES: [C@@]12(C(=CC(=O)C=C2)[C@H](C[C@@H]2C1[C@H](C[C@@]1(C(=CCC21)C(=O)COC(=O)C)C)O)C)C
• Canonical SMILES: CC(=O)OCC(=O)C1=CCC2[C@]1(C)C[C@H](O)C1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C
• InChI: InChI=1S/C24H30O5/c1-13-9-16-17-5-6-18(21(28)12-29-14(2)25)24(17,4)11-20(27)22(16)23(3)8-7-15(26)10-19(13)23/h6-8,10,13,16-17,20,22,27H,5,9,11-12H2,1-4H3/t13-,16-,17?,20-,22?,23-,24-/m0/s1
• InChIKey: FTBAMSZTFXXEOD-AZQKHVBZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,8S,10S,15S,17S)-17-hydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,13-trien-14-yl]-2-oxoethyl acetate
• IUPAC传统名: 2-[(2R,8S,10S,15S,17S)-17-hydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,13-trien-14-yl]-2-oxoethyl acetate

登记号

• PubChem SID: 164261145
• PubChem CID: 16401321

理论计算性质

• Acid pKa: 17.440472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5989475
• LogD (pH = 7.4): 2.5989473
• Log P: 2.5989473
• 摩尔折射率: 111.6693 cm^3
• 极化性: 42.832466 Å^3
• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Genuine Natural Compounds