methyl N-[(2S,5R,7S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]carbamate

• ChemBase编号: 191503
• 分子式: C21H35NO3
• 平均质量: 349.5075
• 单一同位素质量: 349.26169399
• SMILES: [C@@]12(C(C3C([C@@]4([C@@H](CC3)C[C@@H](CC4)O)C)CC2)CC[C@@H]1NC(=O)OC)C
• Canonical SMILES: COC(=O)N[C@H]1CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)CC[C@H](C2)O
• InChI: InChI=1S/C21H35NO3/c1-20-10-8-14(23)12-13(20)4-5-15-16-6-7-18(22-19(24)25-3)21(16,2)11-9-17(15)20/h13-18,23H,4-12H2,1-3H3,(H,22,24)/t13-,14+,15?,16?,17?,18-,20-,21-/m0/s1
• InChIKey: CEZKLEHYJURHTB-LTIPZMNHSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-[(2S,5R,7S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]carbamate
• IUPAC传统名: methyl N-[(2S,5R,7S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]carbamate

登记号

• PubChem SID: 164247413
• PubChem CID: 3079575

理论计算性质

• Acid pKa: 15.142126
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5350127
• LogD (pH = 7.4): 3.5350127
• Log P: 3.5350127
• 摩尔折射率: 97.3561 cm^3
• 极化性: 39.013313 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2
• 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