(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]-N-[1-(2-methoxyethyl)-1H-indol-4-yl]pentanamide

• ChemBase编号: 226014
• 分子式: C35H52N2O4
• 平均质量: 564.79838
• 单一同位素质量: 564.39270815
• 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)Nc1c2ccn(c2ccc1)CCOC)C)C
• Canonical SMILES: COCCn1ccc2c1cccc2NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C35H52N2O4/c1-22(8-13-33(40)36-30-6-5-7-31-26(30)15-17-37(31)18-19-41-4)27-11-12-28-25-10-9-23-20-24(38)14-16-34(23,2)29(25)21-32(39)35(27,28)3/h5-7,15,17,22-25,27-29,32,38-39H,8-14,16,18-21H2,1-4H3,(H,36,40)/t22-,23-,24-,25+,27-,28+,29+,32+,34+,35-/m1/s1
• InChIKey: GGZCSXBOAPPOPC-ICXCINATSA-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]-N-[1-(2-methoxyethyl)-1H-indol-4-yl]pentanamide
• IUPAC传统名: (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]-N-[1-(2-methoxyethyl)indol-4-yl]pentanamide

登记号

• PubChem SID: 164281924
• PubChem CID: 71692004

理论计算性质

• Acid pKa: 13.261082
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 5.5010233
• LogD (pH = 7.4): 5.5010233
• Log P: 5.501024
• 摩尔折射率: 164.5008 cm^3
• 极化性: 65.39678 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 8
• 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