2-{2-[2-({[(2R,5E,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-methylbutanamido}-3-hydroxybutanoic acid

• ChemBase编号: 212529
• 分子式: C32H47N3O7
• 平均质量: 585.73148
• 单一同位素质量: 585.34140086
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)NC(C(=O)O)C(O)C)C(C)C)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=C/C(=N/OCC(=O)NC(C(=O)NC(C(=O)O)C(O)C)C(C)C)/CC[C@]12C
• InChI: InChI=1S/C32H47N3O7/c1-7-32(41)15-12-24-22-9-8-20-16-21(10-13-30(20,5)23(22)11-14-31(24,32)6)35-42-17-25(37)33-26(18(2)3)28(38)34-27(19(4)36)29(39)40/h1,16,18-19,22-24,26-27,36,41H,8-15,17H2,2-6H3,(H,33,37)(H,34,38)(H,39,40)/b35-21+/t19?,22?,23?,24?,26?,27?,30-,31-,32+/m0/s1
• InChIKey: KADOLKXSZIQGGJ-VGRVWOSJSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-({[(2R,5E,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]-3-methylbutanamido}-3-hydroxybutanoic acid
• IUPAC传统名: 2-{2-[2-({[(2R,5E,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]-3-methylbutanamido}-3-hydroxybutanoic acid

登记号

• PubChem SID: 164268439
• PubChem CID: 16404514

理论计算性质

• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: 3.827292
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 0.69425005
• LogD (pH = 7.4): -0.76660556
• Log P: 1.9416343
• 摩尔折射率: 155.8411 cm^3
• 极化性: 61.068527 Å^3
• 极化表面积: 157.55 Å^2

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds