(4R)-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]-N-[(3,4-dimethoxyphenyl)methyl]pentanamide

• ChemBase编号: 223366
• 分子式: C33H51NO5
• 平均质量: 541.76174
• 单一同位素质量: 541.37672374
• 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)NCc1cc(c(cc1)OC)OC)C)C
• Canonical SMILES: COc1cc(CNC(=O)CC[C@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3[C@@H](O)C[C@H]3[C@]2(C)CC[C@H](C3)O)C)ccc1OC
• InChI: InChI=1S/C33H51NO5/c1-20(6-11-30(37)34-19-21-7-10-28(38-4)29(16-21)39-5)24-8-9-25-31-26(13-15-33(24,25)3)32(2)14-12-23(35)17-22(32)18-27(31)36/h7,10,16,20,22-27,31,35-36H,6,8-9,11-15,17-19H2,1-5H3,(H,34,37)/t20-,22+,23-,24-,25+,26+,27+,31+,32+,33-/m1/s1
• InChIKey: KDEQTAZZOLVGEX-LZTXMFCISA-N

名称和登记号

名称

• IUPAC标准名: (4R)-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]-N-[(3,4-dimethoxyphenyl)methyl]pentanamide
• IUPAC传统名: (4R)-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]-N-[(3,4-dimethoxyphenyl)methyl]pentanamide

登记号

• PubChem SID: 164279276
• PubChem CID: 49652171

理论计算性质

• Acid pKa: 15.469949
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.5391684
• LogD (pH = 7.4): 4.5391693
• Log P: 4.53917
• 摩尔折射率: 153.5317 cm^3
• 极化性: 60.933395 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 8
• 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