4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-{[2-(3,4-dimethoxyphenyl)ethyl]imino}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: 209140
• 分子式: C33H45NO7
• 平均质量: 567.7129
• 单一同位素质量: 567.31960279
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@H](CC3)O)(CC[C@@H]12)O)/C=N/CCc1cc(c(cc1)OC)OC)C)O
• Canonical SMILES: COc1cc(CC/N=C/[C@@]23CC[C@@H](C[C@@]3(O)CC[C@@H]3[C@@H]2CC[C@]2([C@]3(O)CC[C@@H]2C2=CC(=O)OC2)C)O)ccc1OC
• InChI: InChI=1S/C33H45NO7/c1-30-11-7-25-26(33(30,38)14-9-24(30)22-17-29(36)41-19-22)8-13-32(37)18-23(35)6-12-31(25,32)20-34-15-10-21-4-5-27(39-2)28(16-21)40-3/h4-5,16-17,20,23-26,35,37-38H,6-15,18-19H2,1-3H3/b34-20+/t23-,24+,25-,26+,30+,31-,32-,33-/m0/s1
• InChIKey: DUKDVBVPSCXKKO-VVVKYUKUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-{[2-(3,4-dimethoxyphenyl)ethyl]imino}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: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-{[2-(3,4-dimethoxyphenyl)ethyl]imino}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: 164265050
• PubChem CID: 16402626

理论计算性质

• Acid pKa: 6.9098682
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.0647818
• LogD (pH = 7.4): 2.1588395
• Log P: 2.1554964
• 摩尔折射率: 155.1647 cm^3
• 极化性: 60.815502 Å^3
• 极化表面积: 117.81 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