methyl 3-(3,4-dihydroxyphenyl)-2-[2-({[(2R,5Z,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanoate

• ChemBase编号: 190364
• 分子式: C33H42N2O7
• 平均质量: 578.69578
• 单一同位素质量: 578.29920169
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)NC(C(=O)OC)Cc3cc(c(cc3)O)O)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: COC(=O)C(Cc1ccc(c(c1)O)O)NC(=O)CO/N=C\1/CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(O)C#C)C)C
• InChI: InChI=1S/C33H42N2O7/c1-5-33(40)15-12-25-23-8-7-21-18-22(10-13-31(21,2)24(23)11-14-32(25,33)3)35-42-19-29(38)34-26(30(39)41-4)16-20-6-9-27(36)28(37)17-20/h1,6,9,17-18,23-26,36-37,40H,7-8,10-16,19H2,2-4H3,(H,34,38)/b35-22-/t23?,24?,25?,26?,31-,32-,33+/m0/s1
• InChIKey: BNCPOOPUSRHSRB-WAHUHFPUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3,4-dihydroxyphenyl)-2-[2-({[(2R,5Z,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanoate
• IUPAC传统名: methyl 3-(3,4-dihydroxyphenyl)-2-[2-({[(2R,5Z,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanoate

登记号

• PubChem SID: 164246274
• PubChem CID: 16397508

理论计算性质

• Acid pKa: 9.2838335
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 4.037845
• LogD (pH = 7.4): 4.035628
• Log P: 4.04127
• 摩尔折射率: 156.9355 cm^3
• 极化性: 61.05461 Å^3
• 极化表面积: 137.68 Å^2
• 可自由旋转的化学键: 8
• 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: Rare Derivatives of Natural Compounds