(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]-1-[4-(diphenylmethyl)piperazin-1-yl]pentan-1-one

• ChemBase编号: 224800
• 分子式: C41H58N2O3
• 平均质量: 626.91082
• 单一同位素质量: 626.44474373
• 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)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1)C)C)O)C
• InChI: InChI=1S/C41H58N2O3/c1-28(33-15-16-34-38-35(19-21-41(33,34)3)40(2)20-18-32(44)26-31(40)27-36(38)45)14-17-37(46)42-22-24-43(25-23-42)39(29-10-6-4-7-11-29)30-12-8-5-9-13-30/h4-13,28,31-36,38-39,44-45H,14-27H2,1-3H3/t28-,31+,32-,33-,34+,35+,36+,38+,40+,41-/m1/s1
• InChIKey: YHXWXURQSKRCHA-OQTDKZANSA-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]-1-[4-(diphenylmethyl)piperazin-1-yl]pentan-1-one
• 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]-1-[4-(diphenylmethyl)piperazin-1-yl]pentan-1-one

登记号

• PubChem SID: 164280710
• PubChem CID: 52994391

理论计算性质

• Acid pKa: 18.296339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.025901
• LogD (pH = 7.4): 6.50436
• Log P: 6.709548
• 摩尔折射率: 185.8349 cm^3
• 极化性: 73.683784 Å^3
• 极化表面积: 64.01 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