(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-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}pentan-1-one hydrochloride

• ChemBase编号: 224498
• 分子式: C38H61ClN2O6
• 平均质量: 677.35374
• 单一同位素质量: 676.42181536
• 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(Cc2c(c(c(cc2)OC)OC)OC)CC1)C)C.Cl
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)C(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C.Cl
• InChI: InChI=1S/C38H60N2O6.ClH/c1-24(7-12-33(43)40-19-17-39(18-20-40)23-25-8-11-32(44-4)36(46-6)35(25)45-5)28-9-10-29-34-30(14-16-38(28,29)3)37(2)15-13-27(41)21-26(37)22-31(34)42;/h8,11,24,26-31,34,41-42H,7,9-10,12-23H2,1-6H3;1H/t24-,26+,27-,28-,29+,30+,31+,34+,37+,38-;/m1./s1
• InChIKey: FODOZASOKIVZNA-NNJXEBJFSA-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-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}pentan-1-one hydrochloride
• 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-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}pentan-1-one hydrochloride

登记号

• PubChem SID: 164280408
• PubChem CID: 52994299

理论计算性质

• Acid pKa: 18.296339
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.9062803
• LogD (pH = 7.4): 4.438742
• Log P: 4.452294
• 摩尔折射率: 180.9417 cm^3
• 极化性: 71.61978 Å^3
• 极化表面积: 91.7 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

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds