4-hydroxy-1-[2-({[(2R,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-carboxylic acid

• ChemBase编号: 202084
• 分子式: C27H38N2O6
• 平均质量: 486.60042
• 单一同位素质量: 486.27298695
• SMILES: N1(C(C(=O)O)CC(C1)O)C(=O)CO/N=C\1/C=C2[C@@](C3C(C4[C@@]([C@](CC4)(O)C)(CC3)C)CC2)(C=C1)C
• Canonical SMILES: OC1CN(C(C1)C(=O)O)C(=O)CO/N=C/1\C=C[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C27H38N2O6/c1-25-9-6-17(28-35-15-23(31)29-14-18(30)13-22(29)24(32)33)12-16(25)4-5-19-20(25)7-10-26(2)21(19)8-11-27(26,3)34/h6,9,12,18-22,30,34H,4-5,7-8,10-11,13-15H2,1-3H3,(H,32,33)/t18?,19?,20?,21?,22?,25-,26-,27-/m0/s1
• InChIKey: AKYJOMTULZVOCZ-JVCCGXINSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[2-({[(2R,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-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-[2-({[(2R,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-carboxylic acid

登记号

• PubChem SID: 164257994
• PubChem CID: 16399990

理论计算性质

• Acid pKa: 3.3545008
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.10692285
• LogD (pH = 7.4): -1.2728503
• Log P: 1.17149
• 摩尔折射率: 130.8543 cm^3
• 极化性: 50.76193 Å^3
• 极化表面积: 119.66 Å^2
• 可自由旋转的化学键: 4
• 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