(4R)-N-[(2-methoxyphenyl)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: 226265
• 分子式: C32H49NO5
• 平均质量: 527.73516
• 单一同位素质量: 527.36107367
• 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)NCc1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1CNC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C32H49NO5/c1-19(9-12-29(37)33-18-20-7-5-6-8-27(20)38-4)23-10-11-24-30-25(17-28(36)32(23,24)3)31(2)14-13-22(34)15-21(31)16-26(30)35/h5-8,19,21-26,28,30,34-36H,9-18H2,1-4H3,(H,33,37)/t19-,21+,22-,23-,24+,25+,26-,28+,30+,31+,32-/m1/s1
• InChIKey: IOHJQHPEQWTSHU-GKKLROEVSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-[(2-methoxyphenyl)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-[(2-methoxyphenyl)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: 164282175
• PubChem CID: 71692223

理论计算性质

• Acid pKa: 15.519727
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 3.4660282
• LogD (pH = 7.4): 3.4660296
• Log P: 3.4660296
• 摩尔折射率: 148.584 cm^3
• 极化性: 59.035046 Å^3
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 7
• 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