3-[2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(2,2-dimethyloxan-4-yl)propanoic acid

• ChemBase编号: 209465
• 分子式: C33H50N2O7
• 平均质量: 586.7593
• 单一同位素质量: 586.36180195
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=C/C(=N/OCC(=O)NC(CC(=O)O)C4CC(OCC4)(C)C)/CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: O=C(NC(C1CCOC(C1)(C)C)CC(=O)O)CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C33H50N2O7/c1-20(36)33(40)14-10-26-24-7-6-22-16-23(8-12-31(22,4)25(24)9-13-32(26,33)5)35-42-19-28(37)34-27(17-29(38)39)21-11-15-41-30(2,3)18-21/h16,21,24-27,40H,6-15,17-19H2,1-5H3,(H,34,37)(H,38,39)/t21?,24-,25+,26+,27?,31+,32+,33+/m1/s1
• InChIKey: VWSZLHHWCXFMLO-IOTGRCJBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(2,2-dimethyloxan-4-yl)propanoic acid
• IUPAC传统名: 3-[2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(2,2-dimethyloxan-4-yl)propanoic acid

登记号

• PubChem SID: 164265375
• PubChem CID: 16402793

理论计算性质

• Acid pKa: 4.2849765
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 2.2432053
• LogD (pH = 7.4): 0.53642774
• Log P: 3.2029333
• 摩尔折射率: 158.0175 cm^3
• 极化性: 62.192955 Å^3
• 极化表面积: 134.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

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