methyl 4-hydroxy-1-[2-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetyl]pyrrolidine-2-carboxylate

• ChemBase编号: 191305
• 分子式: C28H40N2O6
• 平均质量: 500.627
• 单一同位素质量: 500.28863701
• SMILES: N1(C(C(=O)OC)CC(C1)O)C(=O)CO/N=C\1/C=C2[C@@]([C@@H]3[C@H]([C@H]4[C@@]([C@](CC4)(O)C)(CC3)C)CC2)(C=C1)C
• Canonical SMILES: COC(=O)C1CC(CN1C(=O)CO/N=C/1\C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C)O
• InChI: InChI=1S/C28H40N2O6/c1-26-10-7-18(29-36-16-24(32)30-15-19(31)14-23(30)25(33)35-4)13-17(26)5-6-20-21(26)8-11-27(2)22(20)9-12-28(27,3)34/h7,10,13,19-23,31,34H,5-6,8-9,11-12,14-16H2,1-4H3/t19?,20-,21+,22+,23?,26+,27+,28+/m1/s1
• InChIKey: RSSJAWQURRUEQB-UKPFYNCJSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-hydroxy-1-[2-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl 4-hydroxy-1-[2-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetyl]pyrrolidine-2-carboxylate

登记号

• PubChem SID: 164247215
• PubChem CID: 42648569

理论计算性质

• Acid pKa: 14.788044
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2289522
• LogD (pH = 7.4): 2.243403
• Log P: 2.2435904
• 摩尔折射率: 135.6234 cm^3
• 极化性: 52.843796 Å^3
• 极化表面积: 108.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Z/E & Conformers
• 分类: Rare Derivatives of Natural Compounds