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CID 41274765

PubChem CID
41274765
Structure
CID 41274765_small.png
Molecular Formula
Status
Non-live
Molecular Weight
440.9 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 41274765.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(2R,3R,4S,5R,6S)-2-[(6-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-3-yl]acetamide

2.1.2 InChI

InChI=1S/C21H29ClN2O6/c1-12(26)24-18(3)20(5,28)19(4,27)17(2,11-25)30-21(18,6)29-16-10-23-15-9-13(22)7-8-14(15)16/h7-10,23,25,27-28H,11H2,1-6H3,(H,24,26)/t17-,18+,19-,20-,21+/m0/s1

2.1.3 InChIKey

VENKCUOINVEPKC-HGJUEJDCSA-N

2.1.4 SMILES

CC(=O)N[C@@]1([C@]([C@@]([C@](O[C@@]1(C)OC2=CNC3=C2C=CC(=C3)Cl)(C)CO)(C)O)(C)O)C

2.2 Molecular Formula

C21H29ClN2O6

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
440.9 g/mol
Property Name
XLogP3-AA
Property Value
1.4
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
4
Property Name
Exact Mass
Property Value
440.1714143 g/mol
Property Name
Monoisotopic Mass
Property Value
440.1714143 g/mol
Property Name
Topological Polar Surface Area
Property Value
124 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
698
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