2-[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-hydroxypropanoic acid

• ChemBase编号: 209743
• 分子式: C26H38N2O7
• 平均质量: 490.58912
• 单一同位素质量: 490.26790157
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=NOCC(=O)NC(C(=O)O)CO)CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: OCC(C(=O)O)NC(=O)CON=C1CC[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/C26H38N2O7/c1-15(30)26(34)11-8-20-18-5-4-16-12-17(28-35-14-22(31)27-21(13-29)23(32)33)6-9-24(16,2)19(18)7-10-25(20,26)3/h12,18-21,29,34H,4-11,13-14H2,1-3H3,(H,27,31)(H,32,33)/t18-,19+,20+,21?,24+,25+,26+/m1/s1
• InChIKey: XPPSOAUERBQGOO-KPQDSSIZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[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-hydroxypropanoic acid
• IUPAC传统名: 2-[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-hydroxypropanoic acid

登记号

• PubChem SID: 164265653
• PubChem CID: 71753227

理论计算性质

• Acid pKa: 3.1374254
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -0.3954628
• LogD (pH = 7.4): -1.7160318
• Log P: 0.8890556
• 摩尔折射率: 127.335 cm^3
• 极化性: 50.007614 Å^3
• 极化表面积: 145.52 Å^2
• 可自由旋转的化学键: 7
• 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