(3R,4R,5R,6S,9S,12R,13R,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-imino-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one

• ChemBase编号: 194274
• 分子式: C37H68N2O12
• 平均质量: 732.94202
• 单一同位素质量: 732.47722563
• 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(C(=N)[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: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2O[C@H](C)[C@H]([C@@](C2)(C)OC)O)[C@@H](C)[C@H](OC2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)C(C[C@@H](C(=N)C([C@H]([C@@]1(C)O)O)C)C)(C)O
• InChI: InChI=1S/C37H68N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(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/h18-26,28-32,34,38,40-42,44-45H,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: RNDFKJXPTGJOSU-QMPPVPDNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R,5R,6S,9S,12R,13R,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-imino-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one
• IUPAC传统名: (3R,4R,5R,6S,9S,12R,13R,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-imino-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one

登记号

• PubChem SID: 164250184
• PubChem CID: 16398282

理论计算性质

• Acid pKa: 12.454469
• 质子受体: 13
• 质子供体: 6
• LogD (pH = 5.5): -3.4035337
• LogD (pH = 7.4): -0.101602696
• Log P: 2.6090503
• 摩尔折射率: 198.5091 cm^3
• 极化性: 76.38935 Å^3
• 极化表面积: 200.69 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