2-[(2S,10S,13R,14R,15S)-14-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),3,6-trien-14-yl]-2-oxoethyl acetate

• ChemBase编号: 205488
• 分子式: C24H30O5
• 平均质量: 398.492
• 单一同位素质量: 398.20932406
• SMILES: [C@@]12(C([C@H]3C(=CC2)[C@@]2(C(=CC(=O)C=C2)CC3)C)C[C@H]([C@@]1(C(=O)COC(=O)C)O)C)C
• Canonical SMILES: CC(=O)OCC(=O)[C@@]1(O)[C@H](C)CC2[C@]1(C)CC=C1[C@H]2CCC2=CC(=O)C=C[C@]12C
• InChI: InChI=1S/C24H30O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h7-9,12,14,18,20,28H,5-6,10-11,13H2,1-4H3/t14-,18-,20?,22+,23+,24+/m1/s1
• InChIKey: AAPZMQVULRVUEU-NPTKBDBISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261398
• PubChem CID: 16401386

理论计算性质

• Acid pKa: 12.463585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9822733
• LogD (pH = 7.4): 2.9822698
• Log P: 2.9822736
• 摩尔折射率: 111.3739 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: Rare Derivatives of Natural Compounds