(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)pentan-1-one

• ChemBase编号: 226225
• 分子式: C33H49NO3
• 平均质量: 507.74706
• 单一同位素质量: 507.37124443
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)N1Cc2c(CC1)cccc2)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N1CCc2c(C1)cccc2)C)C)C
• InChI: InChI=1S/C33H49NO3/c1-21(8-13-31(37)34-17-15-22-6-4-5-7-23(22)20-34)27-11-12-28-26-10-9-24-18-25(35)14-16-32(24,2)29(26)19-30(36)33(27,28)3/h4-7,21,24-30,35-36H,8-20H2,1-3H3/t21-,24-,25-,26+,27-,28+,29+,30+,32+,33-/m1/s1
• InChIKey: ZHBYUOIMOGSODK-YHJFZORFSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)pentan-1-one
• IUPAC传统名: (4R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentan-1-one

登记号

• PubChem SID: 164282135
• PubChem CID: 71692189

理论计算性质

• Acid pKa: 18.296396
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.196028
• LogD (pH = 7.4): 5.19603
• Log P: 5.1960306
• 摩尔折射率: 148.7346 cm^3
• 极化性: 58.857258 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 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