(3S,7S)-14,16-dihydroxy-3-methyl-7-[(2-phenylethyl)amino]-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one hydrochloride

• ChemBase编号: 194704
• 分子式: C26H34ClNO4
• 平均质量: 460.00546
• 单一同位素质量: 459.21763625
• SMILES: C1(=O)c2c(cc(cc2O)O)/C=C/CCC[C@H](NCCc2ccccc2)CCC[C@@H](O1)C.Cl
• Canonical SMILES: C[C@H]1CCC[C@H](CCC/C=C/c2c(C(=O)O1)c(O)cc(c2)O)NCCc1ccccc1.Cl
• InChI: InChI=1S/C26H33NO4.ClH/c1-19-9-8-14-22(27-16-15-20-10-4-2-5-11-20)13-7-3-6-12-21-17-23(28)18-24(29)25(21)26(30)31-19;/h2,4-6,10-12,17-19,22,27-29H,3,7-9,13-16H2,1H3;1H/b12-6+;/t19-,22-;/m0./s1
• InChIKey: DYERRKCENAHDIZ-RDDBPREBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250614
• PubChem CID: 52993806

理论计算性质

• Acid pKa: 8.534006
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.3221397
• LogD (pH = 7.4): 4.332076
• Log P: 5.314007
• 摩尔折射率: 125.1673 cm^3
• 极化性: 48.210346 Å^3
• 极化表面积: 78.79 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

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds