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CID 41274874

PubChem CID
41274874
Structure
CID 41274874_small.png
Molecular Formula
Status
Non-live
Molecular Weight
444.3 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 41274874.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R,4R,5R,6S)-2-[(5-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-3,4,5-triol

2.1.2 InChI

InChI=1S/C19H26BrNO6/c1-15(10-22)16(2,23)17(3,24)18(4,25)19(5,27-15)26-14-9-21-13-7-6-11(20)8-12(13)14/h6-9,21-25H,10H2,1-5H3/t15-,16-,17+,18+,19+/m0/s1

2.1.3 InChIKey

WWMWEFYPVJSCME-NTZUZEMLSA-N

2.1.4 SMILES

C[C@@]1([C@]([C@@]([C@@]([C@](O1)(C)OC2=CNC3=C2C=C(C=C3)Br)(C)O)(C)O)(C)O)CO

2.2 Molecular Formula

C19H26BrNO6

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
444.3 g/mol
Property Name
XLogP3-AA
Property Value
1.5
Property Name
Hydrogen Bond Donor Count
Property Value
5
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
443.09435 g/mol
Property Name
Monoisotopic Mass
Property Value
443.09435 g/mol
Property Name
Topological Polar Surface Area
Property Value
115 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
597
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
5
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS