(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-(1H-indol-6-yl)pentanamide

• ChemBase编号: 226296
• 分子式: C32H46N2O3
• 平均质量: 506.71924
• 单一同位素质量: 506.35084334
• 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)Nc1cc2[nH]ccc2cc1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)Nc1ccc2c(c1)[nH]cc2)C)C)C
• InChI: InChI=1S/C32H46N2O3/c1-19(4-11-30(37)34-22-7-5-20-13-15-33-28(20)17-22)25-9-10-26-24-8-6-21-16-23(35)12-14-31(21,2)27(24)18-29(36)32(25,26)3/h5,7,13,15,17,19,21,23-27,29,33,35-36H,4,6,8-12,14,16,18H2,1-3H3,(H,34,37)/t19-,21-,23-,24+,25-,26+,27+,29+,31+,32-/m1/s1
• InChIKey: MYJLDGHRMODZQE-ZZYJNZMJSA-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-(1H-indol-6-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-(1H-indol-6-yl)pentanamide

登记号

• PubChem SID: 164282206
• PubChem CID: 71692248

理论计算性质

• Acid pKa: 13.806377
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 5.3243227
• LogD (pH = 7.4): 5.324323
• Log P: 5.324323
• 摩尔折射率: 148.5606 cm^3
• 极化性: 59.267494 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 5
• 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