N-[(2R,3R,4R,5S,6R)-2-{[(2R,5S,10S,14R,15R)-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

• ChemBase编号: 204403
• 分子式: C35H59NO6
• 平均质量: 589.84606
• 单一同位素质量: 589.43423861
• SMILES: [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@@H]1CC2=CC[C@H]3C4[C@@]([C@H](CC4)C(CCCC(C)C)C)(CCC3[C@]2(CC1)C)C)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4C3CC[C@]3(C4CC[C@@H]3C(CCCC(C)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C35H59NO6/c1-20(2)8-7-9-21(3)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)41-33-30(36-22(4)38)32(40)31(39)29(19-37)42-33/h10,20-21,24-33,37,39-40H,7-9,11-19H2,1-6H3,(H,36,38)/t21?,24-,25-,26+,27?,28?,29+,30+,31+,32+,33+,34-,35+/m0/s1
• InChIKey: DUJIJYKVZOZRHE-SRXMFIPFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R,4R,5S,6R)-2-{[(2R,5S,10S,14R,15R)-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R,4R,5S,6R)-2-{[(2R,5S,10S,14R,15R)-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

登记号

• PubChem SID: 164260313
• PubChem CID: 16401127

理论计算性质

• Acid pKa: 12.426439
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 5.054018
• LogD (pH = 7.4): 5.054014
• Log P: 5.054018
• 摩尔折射率: 164.1311 cm^3
• 极化性: 65.761284 Å^3
• 极化表面积: 108.25 Å^2
• 可自由旋转的化学键: 9
• 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