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

• ChemBase编号: 202596
• 分子式: C43H75NO16
• 平均质量: 862.0527
• 单一同位素质量: 861.50858533
• SMILES: [C@@H]1(C(OC2[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]2CC([C@H]([C@@H](O2)C)O)(OC)C)C)O[C@@H](C[C@@H]1N(C)C)C)OC(=O)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCC(=O)O[C@H]1C(O[C@@H](C[C@@H]1N(C)C)C)OC1[C@@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](C(C2)(C)OC)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/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38?,40?,41-,42?,43-/m1/s1
• InChIKey: NSYZCCDSJNWWJL-QJADBJKVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258506
• PubChem CID: 16400248

理论计算性质

• Acid pKa: 12.66394
• 质子受体: 14
• 质子供体: 4
• LogD (pH = 5.5): 1.0269583
• LogD (pH = 7.4): 2.7709746
• Log P: 3.365079
• 摩尔折射率: 215.5996 cm^3
• 极化性: 87.788155 Å^3
• 极化表面积: 226.28 Å^2
• 可自由旋转的化学键: 14
• 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