(4R)-N-[1-(2-methoxyethyl)-1H-indol-4-yl]-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamide

• ChemBase编号: 226103
• 分子式: C35H52N2O5
• 平均质量: 580.79778
• 单一同位素质量: 580.38762277
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H]3O)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]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C35H52N2O5/c1-21(8-11-32(41)36-28-6-5-7-29-24(28)13-15-37(29)16-17-42-4)25-9-10-26-33-27(20-31(40)35(25,26)3)34(2)14-12-23(38)18-22(34)19-30(33)39/h5-7,13,15,21-23,25-27,30-31,33,38-40H,8-12,14,16-20H2,1-4H3,(H,36,41)/t21-,22+,23-,25-,26+,27+,30-,31+,33+,34+,35-/m1/s1
• InChIKey: BBJOFWRROHLMNI-CIVKGHKZSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-[1-(2-methoxyethyl)-1H-indol-4-yl]-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide
• IUPAC传统名: (4R)-N-[1-(2-methoxyethyl)indol-4-yl]-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide

登记号

• PubChem SID: 164282013
• PubChem CID: 71692080

理论计算性质

• Acid pKa: 13.261082
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 4.1922584
• LogD (pH = 7.4): 4.1922584
• Log P: 4.192259
• 摩尔折射率: 166.0933 cm^3
• 极化性: 66.00657 Å^3
• 极化表面积: 103.95 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