(3S)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one

• ChemBase编号: 182701
• 分子式: C18H24O5
• 平均质量: 320.38016
• 单一同位素质量: 320.16237387
• SMILES: C1(=O)c2c(cc(cc2O)O)/C=C/CCCC(O)CCC[C@@H](O1)C
• Canonical SMILES: OC1CCC/C=C/c2cc(O)cc(c2C(=O)O[C@H](CCC1)C)O
• InChI: InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14?/m0/s1
• InChIKey: FPQFYIAXQDXNOR-FLBVUZLHSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one
• IUPAC传统名: (3S)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-2-benzoxacyclotetradecin-1-one

登记号

• PubChem SID: 164238611
• PubChem CID: 6427035

理论计算性质

• Acid pKa: 8.537725
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.16627
• LogD (pH = 7.4): 4.136334
• Log P: 4.1666646
• 摩尔折射率: 89.3676 cm^3
• 极化性: 34.10992 Å^3
• 极化表面积: 86.99 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Genuine Natural Compounds