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83058-38-2 分子结构
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[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2R,3R,4S,5R)-4,5,6-tris(acetyloxy)-2-[(acetyloxy)methyl]oxan-3-yl]oxy}oxan-3-yl]oxy}oxan-2-yl]methyl acetate

ChemBase编号:163968
分子式:C40H54O27
平均质量:966.84056
单一同位素质量:966.28524647
SMILES和InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H](C(O[C@H]1COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](COC(=O)C)OC([C@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C40H54O27/c1-15(41)52-12-26-29(55-18(4)44)32(56-19(5)45)36(60-23(9)49)39(64-26)67-31-28(14-54-17(3)43)65-40(37(61-24(10)50)34(31)58-21(7)47)66-30-27(13-53-16(2)42)63-38(62-25(11)51)35(59-22(8)48)33(30)57-20(6)46/h26-40H,12-14H2,1-11H3/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38?,39+,40+/m1/s1
InChIKey:
NNLVGZFZQQXQNW-ROFQTSFXSA-N

引用这个纪录

CBID:163968 http://www.chembase.cn/molecule-163968.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
[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2R,3R,4S,5R)-4,5,6-tris(acetyloxy)-2-[(acetyloxy)methyl]oxan-3-yl]oxy}oxan-3-yl]oxy}oxan-2-yl]methyl acetate
IUPAC传统名
[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2R,3R,4S,5R)-4,5,6-tris(acetyloxy)-2-[(acetyloxy)methyl]oxan-3-yl]oxy}oxan-3-yl]oxy}oxan-2-yl]methyl acetate
别名
D-Cellotriose Undecaacetate
O-2,3,4,6-Tetra-O-acetyl-β-D-glucopyranosyl-(1-4)-O-2,3,6-tri-O-acetyl-β-D-glucopyranosyl-(1-4)-O-2,3,6-tri-O-acetyl-β-D-glucopyranosyl-(1-4)-O-2,3,6-tri-O-acetyl-β-D-glucopyranosyl-(1-4)-O-2,3,6-tri-O-acetyl-β-D-glucopyranosyl-(1-4)-D-glucopyranose Tetraacetate
O-2,3,4,6-Tetra-O-acetyl-β-D-glucopyranosyl-(1-4)-O-2,3,6-tri-O-acetyl-β-D-glucopyranosyl-(1-4)-O-2,3,6-tri-O-acetyl-β-D-glucopyranosyl-(1-4)-O-2,3,6-tri-O-acetyl-β-D-glucopyranosyl-(1-4)-D-glucopyranose Tetraacetate
D-(+)-Cellohexose Eicosaacetate
D-Cellopentose Heptadecaacetate
O-2,3,4,6-Tetra-O-acetyl-β-D-glucopyranosyl-(1-4)-O-2,3,6-tri-O-acetyl-β-D-glucopyranosyl-(1-4)-O-2,3,6-tri-O-acetyl-β-D-glucopyranosyl-(1-4)-D-glucopyranose Tetraacetate
D-(+)-Cellotetraose Tetradecaacetate

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
PubChem 54120661 external link

理论计算性质

理论计算性质

JChem
质子受体 16  质子供体
LogD (pH = 5.5) -1.6218309  LogD (pH = 7.4) -1.6218309 
Log P -1.6218309  摩尔折射率 201.4165 cm3
极化性 85.16777 Å3 极化表面积 335.45 Å2
可自由旋转的化学键 29  里宾斯基五规则 false 

分子性质

分子性质

理化性质 安全信息 产品相关信息 生物活性(PubChem)
溶解度
Chloroform expand 查看数据来源
Dichloromethane expand 查看数据来源
Ethyl Acetate expand 查看数据来源
外观
White Solid expand 查看数据来源
White to Off-White Solid expand 查看数据来源
熔点
140-144°C expand 查看数据来源
212-214°C expand 查看数据来源
233-235°C expand 查看数据来源
242-244°C expand 查看数据来源

详细说明

详细说明

参考文献

参考文献

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专利

专利

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

互联网资源

互联网资源

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