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

• ChemBase编号: 204563
• 分子式: C25H27NO7
• 平均质量: 453.48438
• 单一同位素质量: 453.17875221
• SMILES: C1(=O)c2c(cc(cc2O)OCc2ccc([N+](=O)[O-])cc2)/C=C/CCCC(=O)CCC[C@@H](O1)C
• Canonical SMILES: O=C1CCC/C=C/c2cc(OCc3ccc(cc3)[N+](=O)[O-])cc(c2C(=O)O[C@H](CCC1)C)O
• InChI: InChI=1S/C25H27NO7/c1-17-6-5-9-21(27)8-4-2-3-7-19-14-22(15-23(28)24(19)25(29)33-17)32-16-18-10-12-20(13-11-18)26(30)31/h3,7,10-15,17,28H,2,4-6,8-9,16H2,1H3/b7-3+/t17-/m0/s1
• InChIKey: BYUIOHLYMPLHMO-GALSZHCDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260473
• PubChem CID: 16401166

理论计算性质

• Acid pKa: 9.582851
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 6.184481
• LogD (pH = 7.4): 6.1816993
• Log P: 6.184517
• 摩尔折射率: 124.7591 cm^3
• 极化性: 46.943226 Å^3
• 极化表面积: 118.65 Å^2
• 可自由旋转的化学键: 4
• 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