2-[2-({[(2R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 193509
• 分子式: C26H40N2O5S
• 平均质量: 492.6712
• 单一同位素质量: 492.26579339
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NC(C(=O)O)CCSC)CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: C[C@@]12CCC(=NOCC(=O)NC(C(=O)O)CCSC)C=C2CCC2C1CC[C@]1(C2CCC1O)C
• InChI: InChI=1S/C26H40N2O5S/c1-25-11-8-17(28-33-15-23(30)27-21(24(31)32)10-13-34-3)14-16(25)4-5-18-19-6-7-22(29)26(19,2)12-9-20(18)25/h14,18-22,29H,4-13,15H2,1-3H3,(H,27,30)(H,31,32)/t18?,19?,20?,21?,22?,25-,26-/m0/s1
• InChIKey: ANTSSEGIZVIIFB-PGFDTMBTSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(2R,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]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: 2-[2-({[(2R,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]-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164249419
• PubChem CID: 71753146

理论计算性质

• Acid pKa: 3.9409604
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.5425218
• LogD (pH = 7.4): 0.04049264
• Log P: 2.721919
• 摩尔折射率: 133.2045 cm^3
• 极化性: 52.309532 Å^3
• 极化表面积: 108.22 Å^2
• 可自由旋转的化学键: 8
• 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