(3R,4S,5S,6R,9R,11R,12R,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}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

• ChemBase编号: 205322
• 分子式: C37H67NO13
• 平均质量: 733.92678
• 单一同位素质量: 733.46124121
• 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(=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: 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(=O)[C@@H]([C@H](C1(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?/m1/s1
• InChIKey: ULGZDMOVFRHVEP-RWOOQFAGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S,5S,6R,9R,11R,12R,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}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione
• IUPAC传统名: (3R,4S,5S,6R,9R,11R,12R,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}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

登记号

• PubChem SID: 164261232
• PubChem CID: 16401342

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

产品相关信息

• 分类: Genuine Natural Compounds