2-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(4-hydroxyphenyl)ethyl]acetamide

• ChemBase编号: 209449
• 分子式: C30H42N2O4
• 平均质量: 494.66548
• 单一同位素质量: 494.31445783
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCCc3ccc(cc3)O)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(O)C)C)C
• Canonical SMILES: O=C(CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C30H42N2O4/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/h4-5,7-8,18,24-26,33,35H,6,9-17,19H2,1-3H3,(H,31,34)/t24-,25+,26+,28+,29+,30+/m1/s1
• InChIKey: QABLZIUPUILGKC-VGFYBFODSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(4-hydroxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(4-hydroxyphenyl)ethyl]acetamide

登记号

• PubChem SID: 164265359
• PubChem CID: 16402783

理论计算性质

• Acid pKa: 9.504587
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.6313057
• LogD (pH = 7.4): 4.634265
• Log P: 4.6377263
• 摩尔折射率: 141.524 cm^3
• 极化性: 55.22002 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