(4R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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: 224023
• 分子式: C32H47NO5
• 平均质量: 525.71928
• 单一同位素质量: 525.34542361
• 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)Nc1cc2c(OCCO2)cc1)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)Nc1ccc2c(c1)OCCO2)C)C)O)C
• InChI: InChI=1S/C32H47NO5/c1-19(4-9-29(36)33-21-5-8-27-28(18-21)38-15-14-37-27)23-6-7-24-30-25(11-13-32(23,24)3)31(2)12-10-22(34)16-20(31)17-26(30)35/h5,8,18-20,22-26,30,34-35H,4,6-7,9-17H2,1-3H3,(H,33,36)/t19-,20+,22-,23-,24+,25+,26+,30+,31+,32-/m1/s1
• InChIKey: WFBUDGRJEOQHEG-LAUZWGLMSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-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: 164279933
• PubChem CID: 49652672

理论计算性质

• Acid pKa: 14.302239
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.66074
• LogD (pH = 7.4): 4.66074
• Log P: 4.66074
• 摩尔折射率: 148.5085 cm^3
• 极化性: 58.355915 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds