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

• ChemBase编号: 182767
• 分子式: C37H68N2O13
• 平均质量: 748.94142
• 单一同位素质量: 748.47214025
• SMILES: C1([C@H]([C@H](C[C@H](O1)C)N(C)C)O)O[C@@H]1[C@@H]([C@@H]([C@H](C(=O)O[C@@H]([C@]([C@H]([C@H](/C(=N\O)/[C@@H](CC1(O)C)C)C)O)(O)C)CC)C)OC1C[C@@]([C@@H]([C@H](O1)C)O)(OC)C)C
• Canonical SMILES: O/N=C\1/[C@H](C)CC(C)(O)[C@H](OC2O[C@H](C)C[C@@H]([C@@H]2O)N(C)C)[C@H](C)[C@H](OC2C[C@](C)(OC)[C@@H]([C@H](O2)C)O)[C@H](C(=O)O[C@@H]([C@@]([C@H]([C@H]1C)O)(C)O)CC)C
• InChI: InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/b38-27-/t18-,19-,20+,21+,22-,23-,24+,25-,26?,28-,29+,30-,31-,32-,34?,35?,36+,37-/m1/s1
• InChIKey: KYTWXIARANQMCA-HSMJPNDSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S,5S,6R,9R,10Z,11S,12R,13S,14R)-6-{[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-10-(hydroxyimino)-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one
• IUPAC传统名: (3R,4S,5S,6R,9R,10Z,11S,12R,13S,14R)-6-{[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-10-(hydroxyimino)-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one

登记号

• PubChem SID: 164238677
• PubChem CID: 16395527

理论计算性质

• Acid pKa: 9.819748
• 质子受体: 14
• 质子供体: 6
• LogD (pH = 5.5): -0.6312785
• LogD (pH = 7.4): 0.9232951
• Log P: 2.19165
• 摩尔折射率: 189.8588 cm^3
• 极化性: 77.11856 Å^3
• 极化表面积: 209.43 Å^2
• 可自由旋转的化学键: 7
• 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