(4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamide

• ChemBase编号: 226358
• 分子式: C33H51NO6
• 平均质量: 557.76114
• 单一同位素质量: 557.37163836
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H]3O)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[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)[C@@H](O)C[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/C33H51NO6/c1-19(6-11-30(38)34-18-20-7-10-27(39-4)28(14-20)40-5)23-8-9-24-31-25(17-29(37)33(23,24)3)32(2)13-12-22(35)15-21(32)16-26(31)36/h7,10,14,19,21-26,29,31,35-37H,6,8-9,11-13,15-18H2,1-5H3,(H,34,38)/t19-,21+,22-,23-,24+,25+,26-,29+,31+,32+,33-/m1/s1
• InChIKey: YGAIPXBEAHZWNC-NWQYTEARSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide
• IUPAC传统名: (4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide

登记号

• PubChem SID: 164282268
• PubChem CID: 71692300

理论计算性质

• Acid pKa: 15.398855
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 3.308357
• LogD (pH = 7.4): 3.3083584
• Log P: 3.3083584
• 摩尔折射率: 155.0472 cm^3
• 极化性: 61.559315 Å^3
• 极化表面积: 108.25 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