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CID 29972676

PubChem CID
29972676
Structure
CID 29972676_small.png
Molecular Formula
Status
Non-live
Molecular Weight
439.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29972676.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(2R,4aR,6S,7S,8R,8aR)-2-phenyl-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

2.1.2 InChI

InChI=1S/C25H29NO6/c1-3-14-28-23-21(26-17(2)27)25(29-15-18-10-6-4-7-11-18)31-20-16-30-24(32-22(20)23)19-12-8-5-9-13-19/h3-13,20-25H,1,14-16H2,2H3,(H,26,27)/t20-,21+,22+,23-,24-,25+/m1/s1

2.1.3 InChIKey

WZVLJDUAASSUFR-OBRABORZSA-N

2.1.4 SMILES

CC(=O)N[C@H]1[C@H]([C@@H]2[C@@H](CO[C@H](O2)C3=CC=CC=C3)O[C@@H]1OCC4=CC=CC=C4)OCC=C

2.2 Molecular Formula

C25H29NO6

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
439.5 g/mol
Property Name
XLogP3-AA
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
439.19948764 g/mol
Property Name
Monoisotopic Mass
Property Value
439.19948764 g/mol
Property Name
Topological Polar Surface Area
Property Value
75.3 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
603
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
6
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