4-[(1S,2R,5S,7S,10R,11S,14S,15R)-2-[(1E)-{[2-(cyclohex-1-en-1-yl)ethyl]imino}methyl]-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 194551
• 分子式: C37H55NO8
• 平均质量: 641.8345
• 单一同位素质量: 641.39276773
• 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/CCC1=CCCCC1)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/CCC1=CCCCC1)CC[C@@H](C2)OC1CC(O)C(C(O1)C)O)O)O
• InChI: InChI=1S/C37H55NO8/c1-23-33(41)30(39)19-32(45-23)46-26-8-14-35(22-38-17-12-24-6-4-3-5-7-24)28-9-13-34(2)27(25-18-31(40)44-21-25)11-16-37(34,43)29(28)10-15-36(35,42)20-26/h6,18,22-23,26-30,32-33,39,41-43H,3-5,7-17,19-21H2,1-2H3/b38-22+/t23?,26-,27-,28-,29+,30?,32?,33?,34+,35-,36-,37-/m0/s1
• InChIKey: LWMUYIBBERONGO-XUUBDXFQSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2R,5S,7S,10R,11S,14S,15R)-2-[(1E)-{[2-(cyclohex-1-en-1-yl)ethyl]imino}methyl]-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-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: 4-[(1S,2R,5S,7S,10R,11S,14S,15R)-2-[(1E)-{[2-(cyclohex-1-en-1-yl)ethyl]imino}methyl]-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-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: 164250461
• PubChem CID: 16398338

理论计算性质

• Acid pKa: 6.942966
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 1.5483944
• LogD (pH = 7.4): 2.6820035
• Log P: 2.6620529
• 摩尔折射率: 173.5026 cm^3
• 极化性: 68.681496 Å^3
• 极化表面积: 138.04 Å^2
• 可自由旋转的化学键: 7
• 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