(4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-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: 226063
• 分子式: C34H53NO6
• 平均质量: 571.78772
• 单一同位素质量: 571.38728842
• 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)NCCc1cc(c(cc1)OC)OC)C)C
• Canonical SMILES: COc1cc(CCNC(=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/C34H53NO6/c1-20(6-11-31(39)35-15-13-21-7-10-28(40-4)29(16-21)41-5)24-8-9-25-32-26(19-30(38)34(24,25)3)33(2)14-12-23(36)17-22(33)18-27(32)37/h7,10,16,20,22-27,30,32,36-38H,6,8-9,11-15,17-19H2,1-5H3,(H,35,39)/t20-,22+,23-,24-,25+,26+,27-,30+,32+,33+,34-/m1/s1
• InChIKey: JSGZJXLWEWLRFB-ZNOCMMPTSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-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: 164281973
• PubChem CID: 71692043

理论计算性质

• Acid pKa: 15.606161
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 3.5970175
• LogD (pH = 7.4): 3.5970197
• Log P: 3.5970197
• 摩尔折射率: 159.8022 cm^3
• 极化性: 63.4011 Å^3
• 极化表面积: 108.25 Å^2
• 可自由旋转的化学键: 9
• 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