(3S,4R,6S,7S,9S,12R,13R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

• ChemBase编号: 158149
• 分子式: C37H67NO13
• 平均质量: 733.92678
• 单一同位素质量: 733.46124121
• SMILES: CCC1[C@]([C@@H](C(C(=O)[C@H](C[C@]([C@H](C([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)N(C)C)O)(C)O)C)C)O)(C)O
• Canonical SMILES: CCC1OC(=O)[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)C(C)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C[C@@H](C(=O)C([C@H]([C@@]1(C)O)O)C)C)(C)O
• InChI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19+,20?,21?,22-,23-,24-,25?,26-,28+,29+,30+,31-,32-,34-,35-,36+,37-/m0/s1
• InChIKey: ULGZDMOVFRHVEP-NFXPYNOKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R,6S,7S,9S,12R,13R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione
• IUPAC传统名: (3S,4R,6S,7S,9S,12R,13R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione
• 别名: 红霉素 A 二水合物; Erythromycin A dihydrate

登记号

• CAS号: 59319-72-1
• EC号: 204-040-1
• MDL号: MFCD16661001
• PubChem SID: 24869985; 162252285
• PubChem CID: 16213052

理论计算性质

• Acid pKa: 12.438841
• 质子受体: 13
• 质子供体: 5
• LogD (pH = 5.5): -0.1920999
• LogD (pH = 7.4): 1.5732646
• Log P: 2.5963888
• 摩尔折射率: 186.0371 cm^3
• 极化性: 75.76136 Å^3
• 极化表面积: 193.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

安全信息

• RTECS编号: KF4375000
• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 级别: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C37H67NO13 · 2H2O

详细说明

Sigma Aldrich - 46256

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC