您当前所在的位置:首页 > 产品中心 > 产品详细信息
164272938 分子结构
点击图片或这里关闭

6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,10S,12aR)-10-[(4-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

ChemBase编号:217028
分子式:C65H106O30
平均质量:1367.51914
单一同位素质量:1366.67689199
SMILES和InChIs

SMILES:
[C@]12(C(=CCC3[C@]1(CCC1[C@@]3(CC[C@@H](C1(C)C)OC1C(OC3C(C(C(C(O3)C)O)O)O)C(C(OC3C(C(C(C(O3)CO)O)O)O)CO1)O)C)C)C1[C@@](C(=O)OC3C(C(C(C(O3)COC3C(C(C(OC4C(C(C(C(O4)C)O)O)O)C(O3)CO)O)O)O)O)O)(CC2)CCC(C1)(C)C)C
Canonical SMILES:
OCC1OC(OCC2OC(OC(=O)[C@]34CC[C@@]5(C(=CCC6[C@@]5(C)CCC5[C@]6(C)CC[C@@H](C5(C)C)OC5OCC(C(C5OC5OC(C)C(C(C5O)O)O)O)OC5OC(CO)C(C(C5O)O)O)C4CC(CC3)(C)C)C)C(C(C2O)O)O)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O
InChI:
InChI=1S/C65H106O30/c1-25-36(68)41(73)46(78)54(86-25)93-51-30(22-67)89-53(50(82)45(51)77)84-23-31-39(71)44(76)49(81)57(90-31)95-59(83)65-18-16-60(3,4)20-28(65)27-10-11-34-62(7)14-13-35(61(5,6)33(62)12-15-64(34,9)63(27,8)17-19-65)92-58-52(94-55-47(79)42(74)37(69)26(2)87-55)40(72)32(24-85-58)91-56-48(80)43(75)38(70)29(21-66)88-56/h10,25-26,28-58,66-82H,11-24H2,1-9H3/t25?,26?,28?,29?,30?,31?,32?,33?,34?,35-,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,62-,63+,64+,65-/m0/s1
InChIKey:
DXLORNSIGDEVQK-HWLKFJBFSA-N

引用这个纪录

CBID:217028 http://www.chembase.cn/molecule-217028.html

Collapse All Expand All

名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,10S,12aR)-10-[(4-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
IUPAC传统名
6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,10S,12aR)-10-[(4-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
PubChem SID
164272938
PubChem CID
16407168

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
InterBioScreen
STOCK1N-67901 external link 加入购物车 请登录
数据来源 数据ID
PubChem 16407168 external link

理论计算性质

理论计算性质

JChem
Acid pKa 11.610405  质子受体 29 
质子供体 17  LogD (pH = 5.5) -1.8032583 
LogD (pH = 7.4) -1.8032848  Log P -1.8032581 
摩尔折射率 319.0723 cm3 极化性 131.82375 Å3
极化表面积 471.74 Å2 可自由旋转的化学键 16 
里宾斯基五规则 false 

分子性质

分子性质

产品相关信息 生物活性(PubChem)
分类
Rare Genuine Natural Compounds expand 查看数据来源

详细说明

详细说明

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    暂无数据
正在搜索,请耐心等待...(如果遇到网页错误或者长时间没有结果,请刷新页面[F5])

专利

专利

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

互联网资源

互联网资源

百度图标百度 google iconGoogle