当前位置: 首页 » 资料 » 化学物质数据库 » ZINC02093052,,, :Molecular Weight543.587 [g/mol]Molecular FormulaC30

ZINC02093052,,, :Molecular Weight543.587 [g/mol]Molecular FormulaC30

放大字体  缩小字体 更新日期:2018-11-27  浏览次数:1
摘 要:ZINC02093052,,, :Molecular Weight543.587 [g/mol]Molecular FormulaC30H25NO7SXLogP5.9H-Bond Donor1H-Bond Acceptor8Rotatable Bond Count9Exact Mass543.135173MonoIsotopic Mass543.135173Topological Polar Surface Area108Heavy Atom Count39Formal Charge0Com
[Synonyms]
ZINC02093052


Properties Computed from Structure:Molecular Weight543.587 [g/mol]Molecular FormulaC30H25NO7SXLogP5.9H-Bond Donor1H-Bond Acceptor8Rotatable Bond Count9Exact Mass543.135173MonoIsotopic Mass543.135173Topological Polar Surface Area108Heavy Atom Count39Formal Charge0Complexity951Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: (8-methoxy-6-oxobenzo[c]isochromen-3-yl)
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=CC=C2)C(=O)OC3=CC4=C(C=C3)C5=C(C=C(C=
C5)OC)C(=O)O4
Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC3=CC4=C(C=C3)C5=C(C=C
(C=C5)OC)C(=O)O4
InChI: InChI=1/C30H25NO7S/c1-19-8-12-23(13-9-19)39(34,
35)31-27(16-20-6-4-3-5-7-20)30(33)37-22-11-15-25-24-14-10-21(36-2)17-26
(24)29(32)38-28(25)18-22/h3-15,17-18,27,31H,16H2,1-2H3/t27-/m0/s1


Compound Info:CID: 1749903  Create Date: 2005-07-12
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 125 Links


Substance Info:Substances: 3 Links

Category: [for same structure substances]Substance Vendors: 3 Links
   Ambinter ( 1 )
SID: 48969082 - External ID: 1100199
   ChemSpider ( 1 )
SID: 31764061 - External ID: 1383847
   ZINC ( 1 )
SID: 2146944 - External ID: ZINC02093052

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2146944 - External ID: ZINC02093052

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1749903Molecular Weight543.587 [g/mol]Molecular FormulaC30H25NO7SXLogP5.9H-Bond Donor1H-Bond Acceptor8  Links
Chemical Structure Search

 Write to Helpdesk | Disclaimer | Privacy statement | Accessibility var gaJsHost = (("https:" == document.location.protocol) ? "https://www." : "http://www."); document.write(unescape("%3Cscript src='" + gaJsHost + "ncbi.nlm.nih.gov/Structure/ga.js' type='text/javascript'%3E%3C/script%3E"));var pageTracker = _gat._getTracker("UA-4307947-1"); pageTracker._initData(); pageTracker._trackPageview();
[Structure]
ZINC02093052,,,   :Molecular Weight543.587 [g/mol]Molecular FormulaC30

[ Properties Computed from Structure]
Molecular Weight543.587 [g/mol]
Molecular FormulaC30H25NO7S
XLogP5.9
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count9
Exact Mass543.135173
MonoIsotopic Mass543.135173
Topological Polar Surface Area108
Heavy Atom Count39
Formal Charge0
Complexity951
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (8-methoxy-6-oxobenzo[c]isochromen-3-yl)
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=CC=C2)C(=O)OC3=CC4=C(C=C3)C5=C(C=C(C=
C5)OC)C(=O)O4
Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC3=CC4=C(C=C3)C5=C(C=C
(C=C5)OC)C(=O)O4
InChI: InChI=1/C30H25NO7S/c1-19-8-12-23(13-9-19)39(34,
35)31-27(16-20-6-4-3-5-7-20)30(33)37-22-11-15-25-24-14-10-21(36-2)17-26
(24)29(32)38-28(25)18-22/h3-15,17-18,27,31H,16H2,1-2H3/t27-/m0/s1

 
本文导航:
  • (1) ZINC02093052,,, :Molecular Weight543.587 [g/mol]Molecular FormulaC30
  • 下一篇:鳖甲
  • 上一篇:暂无
 
[ 资料搜索 ]  [ 加入收藏 ]  [ 告诉好友 ]  [ 打印本文 ]  [ 关闭窗口 ]

 

 
推荐图文
推荐资料
热门关注