4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-{[(3,5-dimethoxyphenyl)methyl]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: 210838
• 分子式: C32H43NO7
• 平均质量: 553.68632
• 单一同位素质量: 553.30395272
• 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/Cc1cc(cc(c1)OC)OC)C)O
• Canonical SMILES: COc1cc(C/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)cc(c1)OC
• InChI: InChI=1S/C32H43NO7/c1-29-8-5-26-27(32(29,37)11-7-25(29)21-14-28(35)40-18-21)6-10-31(36)16-22(34)4-9-30(26,31)19-33-17-20-12-23(38-2)15-24(13-20)39-3/h12-15,19,22,25-27,34,36-37H,4-11,16-18H2,1-3H3/b33-19+/t22-,25+,26-,27+,29+,30-,31-,32-/m0/s1
• InChIKey: LNGKSZJQAFXXSV-MWDUGJQASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-{[(3,5-dimethoxyphenyl)methyl]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)-{[(3,5-dimethoxyphenyl)methyl]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: 164266748
• PubChem CID: 16403514

理论计算性质

• Acid pKa: 7.242985
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.5935144
• LogD (pH = 7.4): 2.0540087
• Log P: 2.2061934
• 摩尔折射率: 150.4097 cm^3
• 极化性: 59.04923 Å^3
• 极化表面积: 117.81 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: Derivatives & analogs of Natural Compounds