2-[(2R,8S,14R,15S)-14-hydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),6-dien-14-yl]-2-oxoethyl acetate

• ChemBase编号: 185686
• 分子式: C24H32O5
• 平均质量: 400.50788
• 单一同位素质量: 400.22497412
• SMILES: [C@]12(C3=CC[C@@]4([C@@](C(=O)COC(=O)C)(CCC4C3C[C@@H](C1=CC(=O)CC2)C)O)C)C
• Canonical SMILES: CC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC=C1C2C[C@@H](C2=CC(=O)CC[C@]12C)C
• InChI: InChI=1S/C24H32O5/c1-14-11-17-18(22(3)8-5-16(26)12-20(14)22)6-9-23(4)19(17)7-10-24(23,28)21(27)13-29-15(2)25/h6,12,14,17,19,28H,5,7-11,13H2,1-4H3/t14-,17?,19?,22+,23-,24-/m0/s1
• InChIKey: AVFHZOOFYZGDSX-DHGXDUFYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241596
• PubChem CID: 16396366

理论计算性质

• Acid pKa: 12.606714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9064963
• LogD (pH = 7.4): 2.9064937
• Log P: 2.9064963
• 摩尔折射率: 110.3576 cm^3
• 极化性: 43.076534 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