(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-11-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one hydrate

• ChemBase编号: 154837
• 分子式: C37H72N2O13
• 平均质量: 752.97318
• 单一同位素质量: 752.50344037
• SMILES: CC[C@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]1C[C@@]([C@H]([C@@H](O1)C)O)(C)OC)C)O[C@H]1[C@@H]([C@H](C[C@H](O1)C)NC)O)(C)O)C)C)C)O)(C)O.O
• Canonical SMILES: CN[C@H]1C[C@@H](C)O[C@H]([C@@H]1O)O[C@H]1[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@H]([C@@H](O2)C)O)[C@@H](C)C(=O)O[C@@H](CC)[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]1(C)O)C)C)C)O)(C)O.O
• InChI: InChI=1S/C37H70N2O12.H2O/c1-14-26-37(10,45)30(41)23(6)39(12)18-19(2)16-35(8,44)32(51-34-28(40)25(38-11)15-20(3)47-34)21(4)29(22(5)33(43)49-26)50-27-17-36(9,46-13)31(42)24(7)48-27;/h19-32,34,38,40-42,44-45H,14-18H2,1-13H3;1H2/t19-,20-,21+,22-,23-,24+,25+,26-,27+,28-,29+,30-,31+,32-,34+,35-,36-,37-;/m1./s1
• InChIKey: SREHTTJVVFKIEQ-SXEMRNGDSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-11-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one hydrate
• IUPAC传统名: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-11-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one hydrate
• 别名: N′-Desmethylazithromycin hydrate; CP-64434 hydrate

登记号

• CAS号: 172617-84-4(anhydrous)
• MDL号: MFCD17215969
• PubChem SID: 162248975
• PubChem CID: 51371282

理论计算性质

• Acid pKa: 12.432754
• 质子受体: 13
• 质子供体: 6
• LogD (pH = 5.5): -4.4850783
• LogD (pH = 7.4): -2.1366856
• Log P: 2.0617337
• 摩尔折射率: 188.8135 cm^3
• 极化性: 77.17386 Å^3
• 极化表面积: 188.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: ≥10 mg/mL
• 外观: white to off-white powder

安全信息

• 德国WGK号: 3
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C37H70N2O12 · xH2O

详细说明

Sigma Aldrich - PZ0130

Biochem/physiol Actions
CP-064434 is an antibiotic; anti-proliferative HDAC inhibitor.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.