5-[(1S,2R,14R,15R)-2-[(1E)-(dodecylimino)methyl]-5,7,11-trihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 185440
• 分子式: C35H57NO5
• 平均质量: 571.83078
• 单一同位素质量: 571.42367393
• SMILES: C12([C@@]([C@H](C3OC(=O)C=C3)CC2)(CC[C@@H]2[C@@]3(C(CC(CC3)O)(CCC12)O)/C=N/CCCCCCCCCCCC)C)O
• Canonical SMILES: CCCCCCCCCCCC/N=C/[C@@]12CCC(CC2(O)CCC2[C@@H]1CC[C@]1(C2(O)CC[C@H]1C1C=CC(=O)O1)C)O
• InChI: InChI=1S/C35H57NO5/c1-3-4-5-6-7-8-9-10-11-12-23-36-25-33-20-15-26(37)24-34(33,39)21-17-28-27(33)16-19-32(2)29(18-22-35(28,32)40)30-13-14-31(38)41-30/h13-14,25-30,37,39-40H,3-12,15-24H2,1-2H3/b36-25+/t26?,27-,28?,29-,30?,32+,33-,34?,35?/m0/s1
• InChIKey: FQJYFXFWPUOPTA-SPTRMIEQSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,2R,14R,15R)-2-[(1E)-(dodecylimino)methyl]-5,7,11-trihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC传统名: 5-[(1S,2R,14R,15R)-2-[(1E)-(dodecylimino)methyl]-5,7,11-trihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

登记号

• PubChem SID: 164241350
• PubChem CID: 16396290

理论计算性质

• LogD (pH = 5.5): 4.182741
• LogD (pH = 7.4): 5.6640525
• Log P: 5.615259
• 摩尔折射率: 163.5351 cm^3
• 极化性: 64.65507 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false
• Acid pKa: 7.329963
• 质子受体: 5
• 质子供体: 3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds