(3S)-14-hydroxy-16-methoxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecine-1,7-dione

• ChemBase编号: 211695
• 分子式: C19H26O5
• 平均质量: 334.40674
• 单一同位素质量: 334.17802393
• SMILES: C1(=O)c2c(cc(cc2CCCCCC(=O)CCC[C@@H](O1)C)O)OC
• Canonical SMILES: COc1cc(O)cc2c1C(=O)O[C@@H](C)CCCC(=O)CCCCC2
• InChI: InChI=1S/C19H26O5/c1-13-7-6-10-15(20)9-5-3-4-8-14-11-16(21)12-17(23-2)18(14)19(22)24-13/h11-13,21H,3-10H2,1-2H3/t13-/m0/s1
• InChIKey: NPFXDKRGVBMMSL-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-14-hydroxy-16-methoxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecine-1,7-dione
• IUPAC传统名: (3S)-14-hydroxy-16-methoxy-3-methyl-4,5,6,8,9,10,11,12-octahydro-3H-2-benzoxacyclotetradecine-1,7-dione

登记号

• PubChem SID: 164267605
• PubChem CID: 7094392

理论计算性质

• Acid pKa: 8.641359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.14897
• LogD (pH = 7.4): 4.125231
• Log P: 4.1492815
• 摩尔折射率: 91.7052 cm^3
• 极化性: 35.57058 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds