benzyl (1S,5R,13R,16S,17S)-10-(benzyloxy)-16,17-dihydroxy-14-oxo-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-4-carboxylate

• ChemBase编号: 166088
• 分子式: C31H29NO7
• 平均质量: 527.56446
• 单一同位素质量: 527.19440227
• SMILES: c1(c2c3c(cc1)C[C@@H]1[C@]4([C@@]3([C@H](C(=O)C[C@@H]4O)O2)CCN1C(=O)OCc1ccccc1)O)OCc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2C(=O)C[C@@H]4O)c(cc1)OCc1ccccc1)O)OCc1ccccc1
• InChI: InChI=1S/C31H29NO7/c33-22-16-25(34)31(36)24-15-21-11-12-23(37-17-19-7-3-1-4-8-19)27-26(21)30(31,28(22)39-27)13-14-32(24)29(35)38-18-20-9-5-2-6-10-20/h1-12,24-25,28,34,36H,13-18H2/t24-,25+,28+,30+,31+/m1/s1
• InChIKey: QADQRWOXIVSJOC-ZESUPSHFSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (1S,5R,13R,16S,17S)-10-(benzyloxy)-16,17-dihydroxy-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10-triene-4-carboxylate
• IUPAC传统名: benzyl (1S,5R,13R,16S,17S)-10-(benzyloxy)-16,17-dihydroxy-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10-triene-4-carboxylate
• 别名: N-Des(cyclopropylmethyl)-N-(phenylmethoxy)carbonyl-3-O-benzyl 8β-Hydroxy Naltrexone

登记号

• PubChem SID: 162260221
• PubChem CID: 71315555

理论计算性质

• Acid pKa: 12.313436
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.411001
• LogD (pH = 7.4): 3.4109957
• Log P: 3.411001
• 摩尔折射率: 140.3693 cm^3
• 极化性: 55.117233 Å^3
• 极化表面积: 105.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Acetone; Dichloromethane; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - D288610

Used in the preparation of Naltrexone by-product.