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]-2-phenylacetic acid

• ChemBase编号: 208340
• 分子式: C31H40N2O6
• 平均质量: 536.6591
• 单一同位素质量: 536.28863701
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=NOCC(=O)NC(C(=O)O)c4ccccc4)CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)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/C31H40N2O6/c1-19(34)31(38)16-13-25-23-10-9-21-17-22(11-14-29(21,2)24(23)12-15-30(25,31)3)33-39-18-26(35)32-27(28(36)37)20-7-5-4-6-8-20/h4-8,17,23-25,27,38H,9-16,18H2,1-3H3,(H,32,35)(H,36,37)/t23-,24+,25+,27?,29+,30+,31+/m1/s1
• InChIKey: QDBYXULVNKQPIL-YKTPPYMFSA-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]-2-phenylacetic acid
• IUPAC传统名: [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](phenyl)acetic acid

登记号

• PubChem SID: 164264250
• PubChem CID: 71753199

理论计算性质

• Acid pKa: 3.2565045
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.1757073
• LogD (pH = 7.4): 0.74728465
• Log P: 3.3816462
• 摩尔折射率: 145.6553 cm^3
• 极化性: 57.063633 Å^3
• 极化表面积: 125.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

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