methyl 2-[2-({[(1S,2R,5Z,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-2-phenylacetate

• ChemBase编号: 210880
• 分子式: C30H40N2O5
• 平均质量: 508.649
• 单一同位素质量: 508.29372239
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)NC(C(=O)OC)c3ccccc3)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@H]1O)C)C
• Canonical SMILES: COC(=O)C(c1ccccc1)NC(=O)CO/N=C\1/CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2O)C)C
• InChI: InChI=1S/C30H40N2O5/c1-29-15-13-21(32-37-18-26(34)31-27(28(35)36-3)19-7-5-4-6-8-19)17-20(29)9-10-22-23-11-12-25(33)30(23,2)16-14-24(22)29/h4-8,17,22-25,27,33H,9-16,18H2,1-3H3,(H,31,34)/b32-21-/t22-,23-,24-,25+,27?,29-,30-/m0/s1
• InChIKey: HSDUZLDYSMQAPM-YFWMSWLESA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-({[(1S,2R,5Z,10R,11S,14R,15S)-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-phenylacetate
• IUPAC传统名: methyl 2-[2-({[(1S,2R,5Z,10R,11S,14R,15S)-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-phenylacetate

登记号

• PubChem SID: 164266790
• PubChem CID: 16403534

理论计算性质

• Acid pKa: 11.839865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.2015786
• LogD (pH = 7.4): 4.207793
• Log P: 4.207887
• 摩尔折射率: 140.7489 cm^3
• 极化性: 55.38464 Å^3
• 极化表面积: 97.22 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: Isomers
• 分类: Derivatives & analogs of Natural Compounds