2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-ylidene]amino}oxy)-N-[2-(4-hydroxyphenyl)ethyl]acetamide

• ChemBase编号: 198896
• 分子式: C30H40N2O4
• 平均质量: 492.6496
• 单一同位素质量: 492.29880777
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCCc3ccc(cc3)O)/C=C2)CCC2C1CC[C@]1(C2CC[C@@]1(O)C)C)C
• Canonical SMILES: O=C(CO/N=C/1\C=C[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(C)O)C)C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C30H40N2O4/c1-28-14-10-22(32-36-19-27(34)31-17-13-20-4-7-23(33)8-5-20)18-21(28)6-9-24-25(28)11-15-29(2)26(24)12-16-30(29,3)35/h4-5,7-8,10,14,18,24-26,33,35H,6,9,11-13,15-17,19H2,1-3H3,(H,31,34)/t24?,25?,26?,28-,29-,30-/m0/s1
• InChIKey: FOAOFOHWDMBDQV-XBFYCQOPSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-ylidene]amino}oxy)-N-[2-(4-hydroxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-ylidene]amino}oxy)-N-[2-(4-hydroxyphenyl)ethyl]acetamide

登记号

• PubChem SID: 164254806
• PubChem CID: 16399283

理论计算性质

• Acid pKa: 9.504588
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.6160893
• LogD (pH = 7.4): 4.6319194
• Log P: 4.6355495
• 摩尔折射率: 142.6173 cm^3
• 极化性: 54.978596 Å^3
• 极化表面积: 91.15 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

• 简要说明: Z/E Isomers
• 分类: Derivatives & analogs of Natural Compounds