(4R)-N-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamide

• ChemBase编号: 225093
• 分子式: C32H51NO3
• 平均质量: 497.75224
• 单一同位素质量: 497.3868945
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)NCC1C2C=CC(C2)C1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC1CC2CC1C=C2)C)C)O)C
• InChI: InChI=1S/C32H51NO3/c1-19(4-9-29(36)33-18-22-15-20-5-6-21(22)14-20)25-7-8-26-30-27(11-13-32(25,26)3)31(2)12-10-24(34)16-23(31)17-28(30)35/h5-6,19-28,30,34-35H,4,7-18H2,1-3H3,(H,33,36)/t19-,20?,21?,22?,23+,24-,25-,26+,27+,28+,30+,31+,32-/m1/s1
• InChIKey: QEOLYXWMRHYDGQ-LHJCRTCHSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide
• IUPAC传统名: (4R)-N-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide

登记号

• PubChem SID: 164281003
• PubChem CID: 56723670

理论计算性质

• Acid pKa: 15.971441
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.5481377
• LogD (pH = 7.4): 4.5481443
• Log P: 4.5481443
• 摩尔折射率: 145.5483 cm^3
• 极化性: 57.500988 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds