N-[(2R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]acetamide

• ChemBase编号: 185072
• 分子式: C21H33NO3
• 平均质量: 347.49162
• 单一同位素质量: 347.24604392
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(CC4)O)C)CC2)CC(C1NC(=O)C)O)C
• Canonical SMILES: CC(=O)NC1C(O)CC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)O
• InChI: InChI=1S/C21H33NO3/c1-12(23)22-19-18(25)11-17-15-5-4-13-10-14(24)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,24-25H,5-11H2,1-3H3,(H,22,23)/t14?,15?,16?,17?,18?,19?,20-,21-/m0/s1
• InChIKey: ZBHPCFVWCHWDCE-KAJYYJDKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]acetamide
• IUPAC传统名: N-[(2R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]acetamide

登记号

• PubChem SID: 164240982
• PubChem CID: 16396173

理论计算性质

• Acid pKa: 14.53427
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4352357
• LogD (pH = 7.4): 1.4352385
• Log P: 1.4352386
• 摩尔折射率: 97.944 cm^3
• 极化性: 38.698524 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds