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CID 29972853

PubChem CID
29972853
Structure
CID 29972853_small.png
Molecular Formula
Status
Non-live
Molecular Weight
485.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29972853.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (2R)-2-[[(2R,4aR,6S,7S,8S,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate

2.1.2 InChI

InChI=1S/C26H31NO8/c1-16(24(29)30-3)33-23-21(27-17(2)28)26(31-14-18-10-6-4-7-11-18)34-20-15-32-25(35-22(20)23)19-12-8-5-9-13-19/h4-13,16,20-23,25-26H,14-15H2,1-3H3,(H,27,28)/t16-,20-,21+,22+,23+,25-,26+/m1/s1

2.1.3 InChIKey

ZDYOCWILIJFUOR-AXDOZWDYSA-N

2.1.4 SMILES

C[C@H](C(=O)OC)O[C@H]1[C@@H]([C@H](O[C@H]2[C@@H]1O[C@@H](OC2)C3=CC=CC=C3)OCC4=CC=CC=C4)NC(=O)C

2.2 Molecular Formula

C26H31NO8

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
485.5 g/mol
Property Name
XLogP3-AA
Property Value
2.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
485.20496695 g/mol
Property Name
Monoisotopic Mass
Property Value
485.20496695 g/mol
Property Name
Topological Polar Surface Area
Property Value
102 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
693
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
7
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