b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22,23-dihydroxy-30-norolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1®2)-O-b-D-galactopyranosyl-(1®2)- (9CI) | 147540-80-5

英文名称：b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22,23-dihydroxy-30-norolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1®2)-O-b-D-galactopyranosyl-(1®2)- (9CI)
CAS No.：147540-80-5 分子式：C₄₈H₇₆O₂₀ 分子量：973.105040000001
如需查看该化合物的详细结构式,mol文件,smile, InChi 请点击：b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22,23-dihydroxy-30-norolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1®2)-O-b-D-galactopyranosyl-(1®2)- (9CI)结构式

b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22,23-dihydroxy-30-norolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1®2)-O-b-D-galactopyranosyl-(1®2)- (9CI)的其他展现形式

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名称和标识符

InChIKey	SJVKMVMKJONZFJ-UHFFFAOYSA-N
Inchi	InChI=1S/C48H76O20/c1-20-28(52)30(54)35(39(60)63-20)68-40-36(31(55)29(53)23(18-49)64-40)66-37-33(57)32(56)34(38(58)59)67-41(37)65-27-11-12-45(4)24(46(27,5)19-50)10-13-48(7)25(45)9-8-21-22-16-43(2,42(61)62)17-26(51)44(22,3)14-15-47(21,48)6/h8,20,22-37,39-41,49-57,60H,9-19H2,1-7H3,(H,58,59)(H,61,62)
SMILES	OCC1OC(OC2C(O)OC(C)C(O)C2O)C(OC2C(O)C(O)C(C(=O)O)OC2OC2CCC3(C4CC=C5C6CC(C)(C(=O)O)CC(O)C6(CCC5(C)C4(C)CCC3C2(C)CO)C)C)C(O)C1O

别名信息

- 中文别名 -

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- 英文别名 -

6-[[11-carboxy-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,4,5-trihydroxy-6-methy b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22,23-dihydroxy-30-norolean-12-en-3-... b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22,23-dihydroxy-30-norolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl- 2)- (9CI) 2)-O-b-D-galactopyranosyl-(1&reg 6-{[11-carboxy-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-({4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-3-yl)oxy]tetrahydro-2H-pyran-3-yl}oxy)-3,4-dihydroxytetrahydro-2H-pyran-2-carb b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22,23-dihydroxy-30-norolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1&reg Oxytrogenin 3-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-2)-beta-D-glucuronopyranoside Sophoraflavoside II

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物化性质

计算特性

精确分子量	972.492995
氢键供体数量	12
氢键受体数量	20
可旋转化学键数量	10
同位素质量	972.492995
重原子数量	68
复杂度	1920
同位素原子数量	0
确定原子立构中心数量	0
不确定原子立构中心数量	26
确定化学键立构中心数量	0
不确定化学键立构中心数量	0
共价键单元数量	1
疏水参数计算参考值（XlogP）	0.9
互变异构体数量	无
表面电荷	0
拓扑分子极性表面积	332

实验特性

折射率	1.635
沸点	1091.4°Cat760mmHg
闪点	311.6°C
密度	1.47

b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22,23-dihydroxy-30-norolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1&reg;2)-O-b-D-galactopyranosyl-(1&reg;2)- (9CI) | 147540-80-5

b-D-Glucopyranosiduronic acid, (3b,4b,20a,22b)-20-carboxy-22,23-dihydroxy-30-norolean-12-en-3-ylO-6-deoxy-a-L-mannopyranosyl-(1®2)-O-b-D-galactopyranosyl-(1®2)- (9CI) | 147540-80-5