(4S,12E)-20-(2,3-dihydro-1,4-benzodioxin-6-yl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

• ChemBase编号: 227312
• 分子式: C30H32O8
• 平均质量: 520.57028
• 单一同位素质量: 520.20971798
• SMILES: c12C(=O)O[C@H](CCCC(=O)CCC/C=C/c2cc2c(c1OC)C(c1cc3c(OCCO3)cc1)CC(=O)O2)C
• Canonical SMILES: COc1c2C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/c2cc2c1C(CC(=O)O2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H32O8/c1-18-7-6-10-21(31)9-5-3-4-8-20-16-25-28(29(34-2)27(20)30(33)37-18)22(17-26(32)38-25)19-11-12-23-24(15-19)36-14-13-35-23/h4,8,11-12,15-16,18,22H,3,5-7,9-10,13-14,17H2,1-2H3/b8-4+/t18-,22?/m0/s1
• InChIKey: MUDIFFGJYLYYTD-QZVYINAKSA-N

名称和登记号

名称

• IUPAC标准名: (4S,12E)-20-(2,3-dihydro-1,4-benzodioxin-6-yl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• IUPAC传统名: (4S,12E)-20-(2,3-dihydro-1,4-benzodioxin-6-yl)-22-methoxy-4-methyl-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

登记号

• PubChem SID: 164283222
• PubChem CID: 71754441

理论计算性质

• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.020504
• LogD (pH = 7.4): 5.020504
• Log P: 5.020504
• 摩尔折射率: 140.8392 cm^3
• 极化性: 54.32725 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds