4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-2-[(1E)-[(pyridin-3-ylmethyl)imino]methyl]tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 189115
• 分子式: C35H48N2O8
• 平均质量: 624.76422
• 单一同位素质量: 624.34106651
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](OC4OC(C(C(C4)O)O)C)CC3)(CC[C@@H]12)O)/C=N/Cc1cnccc1)C)O
• Canonical SMILES: O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@]2([C@]1(/C=N/Cc1cccnc1)CC[C@@H](C2)OC1CC(O)C(C(O1)C)O)O)O
• InChI: InChI=1S/C35H48N2O8/c1-21-31(40)28(38)15-30(44-21)45-24-5-10-33(20-37-18-22-4-3-13-36-17-22)26-6-9-32(2)25(23-14-29(39)43-19-23)8-12-35(32,42)27(26)7-11-34(33,41)16-24/h3-4,13-14,17,20-21,24-28,30-31,38,40-42H,5-12,15-16,18-19H2,1-2H3/b37-20+/t21?,24-,25+,26-,27+,28?,30?,31?,32+,33-,34-,35-/m0/s1
• InChIKey: HGJKGQUGPACAGO-PDAAHLLKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-2-[(1E)-[(pyridin-3-ylmethyl)imino]methyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC传统名: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-2-[(1E)-[(pyridin-3-ylmethyl)imino]methyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

登记号

• PubChem SID: 164245025
• PubChem CID: 16397253

理论计算性质

• Acid pKa: 7.225634
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 0.9800519
• LogD (pH = 7.4): 1.3394289
• Log P: 1.5055871
• 摩尔折射率: 164.6853 cm^3
• 极化性: 65.47282 Å^3
• 极化表面积: 150.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds