methyl 4-{5-[(4S,12E)-22-methoxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl}benzoate

• ChemBase编号: 227838
• 分子式: C34H34O9
• 平均质量: 586.62836
• 单一同位素质量: 586.22028267
• SMILES: c12C(=O)O[C@H](CCCC(=O)CCC/C=C/c2cc2c(c1OC)C(c1oc(cc1)c1ccc(C(=O)OC)cc1)CC(=O)O2)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc(o1)C1CC(=O)Oc2c1c(OC)c1c(c2)/C=C/CCCC(=O)CCC[C@@H](OC1=O)C
• InChI: InChI=1S/C34H34O9/c1-20-8-7-11-24(35)10-6-4-5-9-23-18-28-31(32(39-2)30(23)34(38)41-20)25(19-29(36)43-28)27-17-16-26(42-27)21-12-14-22(15-13-21)33(37)40-3/h5,9,12-18,20,25H,4,6-8,10-11,19H2,1-3H3/b9-5+/t20-,25?/m0/s1
• InChIKey: GMADKHGVOPWNPI-RUHVFCQCSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{5-[(4S,12E)-22-methoxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl}benzoate
• IUPAC传统名: methyl 4-{5-[(4S,12E)-22-methoxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl}benzoate

登记号

• PubChem SID: 164283748
• PubChem CID: 71754956

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.060368
• LogD (pH = 7.4): 6.060368
• Log P: 6.060368
• 摩尔折射率: 159.3887 cm^3
• 极化性: 62.23621 Å^3
• 极化表面积: 118.34 Å^2
• 可自由旋转的化学键: 5
• 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