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[(2S,3S,4R,5S,6E)-5-acetamido-3,4-diacetyloxy-6-(phenylcarbamoyloxyimino)oxan-2-yl]methyl acetate

PubChem CID
29970466
Structure
[(2S,3S,4R,5S,6E)-5-acetamido-3,4-diacetyloxy-6-(phenylcarbamoyloxyimino)oxan-2-yl]methyl acetate_small.png
[(2S,3S,4R,5S,6E)-5-acetamido-3,4-diacetyloxy-6-(phenylcarbamoyloxyimino)oxan-2-yl]methyl acetate_3D_Structure.png
Molecular Formula
Molecular Weight
479.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2009-05-28
  • Modify:
    2025-02-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[(2S,3S,4R,5S,6E)-5-acetamido-3,4-diacetyloxy-6-(phenylcarbamoyloxyimino)oxan-2-yl]methyl acetate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S,3S,4R,5S,6E)-5-acetamido-3,4-diacetyloxy-6-(phenylcarbamoyloxyimino)oxan-2-yl]methyl acetate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C21H25N3O10/c1-11(25)22-17-19(32-14(4)28)18(31-13(3)27)16(10-30-12(2)26)33-20(17)24-34-21(29)23-15-8-6-5-7-9-15/h5-9,16-19H,10H2,1-4H3,(H,22,25)(H,23,29)/b24-20+/t16-,17-,18+,19+/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

WIPJJKKTCDJFST-DVICLHPDSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC(=O)N[C@H]\1[C@H]([C@@H]([C@@H](O/C1=N/OC(=O)NC2=CC=CC=C2)COC(=O)C)OC(=O)C)OC(=O)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C21H25N3O10
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
479.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
11
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
479.15399400 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
479.15399400 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
168 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
34
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
809
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
4
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Information Sources

CONTENTS