(1S,2R,10S,11S,13R,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-17-yl acetate

• ChemBase编号: 209489
• 分子式: C24H32O6
• 平均质量: 416.50728
• 单一同位素质量: 416.21988874
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@H](C2)OC(=O)C)C[C@H]([C@@]1(C(=O)CO)O)C)C
• Canonical SMILES: OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](OC(=O)C)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
• InChI: InChI=1S/C24H32O6/c1-13-9-18-17-6-5-15-10-16(27)7-8-22(15,3)21(17)19(30-14(2)26)11-23(18,4)24(13,29)20(28)12-25/h7-8,10,13,17-19,21,25,29H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21-,22+,23+,24+/m1/s1
• InChIKey: OOZLNSVJBRRYGS-GSTOSZRSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10S,11S,13R,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-17-yl acetate
• IUPAC传统名: (1S,2R,10S,11S,13R,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-17-yl acetate

登记号

• PubChem SID: 164265399
• PubChem CID: 11876376

理论计算性质

• Acid pKa: 12.451166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0790882
• LogD (pH = 7.4): 2.0790844
• Log P: 2.0790882
• 摩尔折射率: 112.1164 cm^3
• 极化性: 43.719112 Å^3
• 极化表面积: 100.9 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