(3S)-16-hydroxy-3-methyl-14-[(2-methylnaphthalen-1-yl)methoxy]-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione

• ChemBase编号: 206506
• 分子式: C30H32O5
• 平均质量: 472.57208
• 单一同位素质量: 472.22497412
• SMILES: C1(=O)c2c(cc(cc2O)OCc2c3c(ccc2C)cccc3)/C=C/CCCC(=O)CCC[C@@H](O1)C
• Canonical SMILES: O=C1CCC/C=C/c2cc(OCc3c(C)ccc4c3cccc4)cc(c2C(=O)O[C@H](CCC1)C)O
• InChI: InChI=1S/C30H32O5/c1-20-15-16-22-10-6-7-14-26(22)27(20)19-34-25-17-23-11-4-3-5-12-24(31)13-8-9-21(2)35-30(33)29(23)28(32)18-25/h4,6-7,10-11,14-18,21,32H,3,5,8-9,12-13,19H2,1-2H3/b11-4+/t21-/m0/s1
• InChIKey: UINLHSBPGMDTHH-XOGVDACHSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-16-hydroxy-3-methyl-14-[(2-methylnaphthalen-1-yl)methoxy]-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione
• IUPAC传统名: (3S)-16-hydroxy-3-methyl-14-[(2-methylnaphthalen-1-yl)methoxy]-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecine-1,7-dione

登记号

• PubChem SID: 164262416
• PubChem CID: 16401622

理论计算性质

• Acid pKa: 9.582811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 7.7473955
• LogD (pH = 7.4): 7.744613
• Log P: 7.747431
• 摩尔折射率: 138.9258 cm^3
• 极化性: 54.339306 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 3
• 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