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8025-81-8 分子结构
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2-[(5S,6R,7R,9R,10R,11E,13E,16R)-6-{[(2R,3R,4R,5R,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-10-{[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

ChemBase编号:130462
分子式:C43H74N2O13
平均质量:827.05326
单一同位素质量:826.51909044
SMILES和InChIs

SMILES:
C[C@]1(C[C@@H](O[C@H]([C@@H]1O)C)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]2[C@@H](CCC(=O)O[C@@H](C/C=C/C=C/[C@@H]([C@@H](C[C@@H]2CC=O)C)O[C@@H]2O[C@@H]([C@H](CC2)N(C)C)C)C)OC)O[C@@H]1C)O)N(C)C)O
Canonical SMILES:
O=CC[C@H]1C[C@@H](C)[C@H](/C=C/C=C/C[C@H](OC(=O)CC[C@H]([C@@H]1O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)N(C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)O)OC)C)O[C@H]1CC[C@@H]([C@H](O1)C)N(C)C
InChI:
InChI=1S/C43H74N2O13/c1-25-23-30(21-22-46)40(58-42-38(48)37(45(9)10)39(28(4)55-42)57-36-24-43(6,50)41(49)29(5)54-36)33(51-11)18-19-34(47)52-26(2)15-13-12-14-16-32(25)56-35-20-17-31(44(7)8)27(3)53-35/h12-14,16,22,25-33,35-42,48-50H,15,17-21,23-24H2,1-11H3/b13-12+,16-14+/t25-,26-,27-,28-,29+,30+,31+,32+,33+,35+,36+,37-,38-,39+,40-,41+,42-,43-/m1/s1
InChIKey:
YXNLNDQLJQQTTA-PVLJHLIASA-N

引用这个纪录

CBID:130462 http://www.chembase.cn/molecule-130462.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
2-[(5S,6R,7R,9R,10R,11E,13E,16R)-6-{[(2R,3R,4R,5R,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-10-{[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
IUPAC传统名
2-[(5S,6R,7R,9R,10R,11E,13E,16R)-6-{[(2R,3R,4R,5R,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-10-{[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
别名
2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-5-{[(2S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-10-{[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
Spiramycin
CAS号
8025-81-8
PubChem SID
162224741
PubChem CID
5356392
71308306
ATC码
J01FA02
QJ51FA02
CHEMBL
1256397
Chemspider ID
4512090
KEGG ID
D05908
美国药典/FDA物质标识码
71ODY0V87H
维基百科标题
Spiramycin

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格

理论计算性质

理论计算性质

JChem
Acid pKa 12.5276375  质子受体 14 
质子供体 LogD (pH = 5.5) -2.2605186 
LogD (pH = 7.4) 0.9421374  Log P 3.4151096 
摩尔折射率 218.0383 cm3 极化性 87.215065 Å3
极化表面积 175.15 Å2 可自由旋转的化学键 11 
里宾斯基五规则 false 

分子性质

分子性质

理化性质 生物活性(PubChem)
溶解度
Almost completely(>99.5) in ethanol. expand 查看数据来源
Insoluble in water expand 查看数据来源
Very soluble in acetonitrile and methanol expand 查看数据来源

详细说明

详细说明

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参考文献

参考文献

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专利

专利

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