(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]-N-[2-(1H-indol-3-yl)ethyl]pentanamide

• ChemBase编号: 223847
• 分子式: C34H50N2O3
• 平均质量: 534.7724
• 单一同位素质量: 534.38214347
• 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)NCCc1c[nH]c2c1cccc2)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)NCCc1c[nH]c2c1cccc2)C)C)O)C
• InChI: InChI=1S/C34H50N2O3/c1-21(8-11-31(39)35-17-14-22-20-36-29-7-5-4-6-25(22)29)26-9-10-27-32-28(13-16-34(26,27)3)33(2)15-12-24(37)18-23(33)19-30(32)38/h4-7,20-21,23-24,26-28,30,32,36-38H,8-19H2,1-3H3,(H,35,39)/t21-,23+,24-,26-,27+,28+,30+,32+,33+,34-/m1/s1
• InChIKey: NAYSWSATYSRXLO-IRODCBRJSA-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]-N-[2-(1H-indol-3-yl)ethyl]pentanamide
• 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]-N-[2-(1H-indol-3-yl)ethyl]pentanamide

登记号

• PubChem SID: 164279757
• PubChem CID: 49652537

理论计算性质

• Acid pKa: 15.775155
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 5.2419333
• LogD (pH = 7.4): 5.2419353
• Log P: 5.2419353
• 摩尔折射率: 156.4468 cm^3
• 极化性: 62.968006 Å^3
• 极化表面积: 85.35 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