(3S)-14-(benzyloxy)-3-methyl-16-(oxiran-2-ylmethoxy)-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione

• ChemBase编号: 199753
• 分子式: C28H32O6
• 平均质量: 464.55008
• 单一同位素质量: 464.21988874
• SMILES: C1(=O)c2c(cc(cc2/C=C/CCCC(=O)CCC[C@@H](O1)C)OCc1ccccc1)OCC1OC1
• Canonical SMILES: C[C@H]1CCCC(=O)CCC/C=C/c2c(C(=O)O1)c(OCC1OC1)cc(c2)OCc1ccccc1
• InChI: InChI=1S/C28H32O6/c1-20-9-8-14-23(29)13-7-3-6-12-22-15-24(31-17-21-10-4-2-5-11-21)16-26(27(22)28(30)34-20)33-19-25-18-32-25/h2,4-6,10-12,15-16,20,25H,3,7-9,13-14,17-19H2,1H3/b12-6+/t20-,25?/m0/s1
• InChIKey: PVJPFBIJFVWXIP-KWLULIKJSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-14-(benzyloxy)-3-methyl-16-(oxiran-2-ylmethoxy)-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione
• IUPAC传统名: (3S)-14-(benzyloxy)-3-methyl-16-(oxiran-2-ylmethoxy)-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecine-1,7-dione

登记号

• PubChem SID: 164255663
• PubChem CID: 16399474

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.5816936
• LogD (pH = 7.4): 5.5816936
• Log P: 5.5816936
• 摩尔折射率: 130.6614 cm^3
• 极化性: 50.614716 Å^3
• 极化表面积: 74.36 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