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

• ChemBase编号: 214868
• 分子式: C39H69NO14
• 平均质量: 775.96346
• 单一同位素质量: 775.47180589
• SMILES: C1([C@H](O[C@H]2[C@@H]([C@@H]([C@@H](C(=O)O[C@H]([C@@]([C@H]([C@@H](C(=O)[C@H](C[C@@]2(O)C)C)C)O)(O)C)CC)C)O[C@@H]2OC([C@@H](C(C2)OC)O)C)C)OC(CC1N(C)C)C)OC(=O)CC
• Canonical SMILES: CCC(=O)OC1[C@@H](OC(CC1N(C)C)C)O[C@H]1[C@H](C)[C@H](O[C@H]2CC(OC)[C@H](C(O2)C)O)[C@H](C)C(=O)O[C@@H](CC)[C@]([C@H]([C@@H](C(=O)[C@H](C[C@]1(C)O)C)C)O)(C)O
• InChI: InChI=1S/C39H69NO14/c1-14-27-39(10,47)34(44)21(5)30(42)19(3)18-38(9,46)35(54-37-33(52-28(41)15-2)25(40(11)12)16-20(4)49-37)22(6)32(23(7)36(45)51-27)53-29-17-26(48-13)31(43)24(8)50-29/h19-27,29,31-35,37,43-44,46-47H,14-18H2,1-13H3/t19-,20?,21+,22+,23-,24?,25?,26?,27-,29-,31-,32+,33?,34-,35-,37-,38-,39-/m0/s1
• InChIKey: LDPQBQHLRNRTEU-DTJCIDMFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270778
• PubChem CID: 16405536

理论计算性质

• Acid pKa: 12.718541
• 质子受体: 13
• 质子供体: 4
• LogD (pH = 5.5): 1.1193527
• LogD (pH = 7.4): 2.8633692
• Log P: 3.4574735
• 摩尔折射率: 195.1773 cm^3
• 极化性: 79.613014 Å^3
• 极化表面积: 199.98 Å^2
• 可自由旋转的化学键: 10
• 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