(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-(furan-2-ylmethyl)pentanamide

• ChemBase编号: 226073
• 分子式: C29H45NO4
• 平均质量: 471.6719
• 单一同位素质量: 471.33485893
• 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)NCc1occc1)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)NCc1ccco1)C)C)C
• InChI: InChI=1S/C29H45NO4/c1-18(6-11-27(33)30-17-21-5-4-14-34-21)23-9-10-24-22-8-7-19-15-20(31)12-13-28(19,2)25(22)16-26(32)29(23,24)3/h4-5,14,18-20,22-26,31-32H,6-13,15-17H2,1-3H3,(H,30,33)/t18-,19-,20-,22+,23-,24+,25+,26+,28+,29-/m1/s1
• InChIKey: BSIUCAKGIUXFOE-MWHZEUCTSA-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-(furan-2-ylmethyl)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-(furan-2-ylmethyl)pentanamide

登记号

• PubChem SID: 164281983
• PubChem CID: 71692052

理论计算性质

• Acid pKa: 14.057727
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.9927113
• LogD (pH = 7.4): 3.9927123
• Log P: 3.9927125
• 摩尔折射率: 132.9192 cm^3
• 极化性: 52.762146 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds