5-Acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;5-amino-4,6,7,8,9-pentahydroxy-2-oxononanoic acid
PubChem CID
349960
Structure
Molecular Formula
Synonyms
- NSC409925
- 5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;5-amino-4,6,7,8,9-pentahydroxy-2-oxononanoic acid
- SCHEMBL22413
- NSC-409925
Molecular Weight
576.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Component Compounds
Dates
- Create:2005-03-26
- Modify:2025-01-18
Chemical Structure Depiction
Conformer generation is disallowed since too flexible, mixture or salt, too many undefined stereo centers
IUPAC Condensed
3-deoxy-keto-Non2ulo5NAc-onic
LINUCS
[][3-deoxy-keto-Non2ulo5NAc-onic]{}
IUPAC
5-acetamido-3,5-dideoxy-non-2-ulosonic acid
5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;5-amino-4,6,7,8,9-pentahydroxy-2-oxononanoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C11H19NO9.C9H17NO8/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13;10-6(3(12)1-4(13)9(17)18)8(16)7(15)5(14)2-11/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21);3,5-8,11-12,14-16H,1-2,10H2,(H,17,18)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
XQWHYYKZBLGXIE-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC(=O)NC(C(CC(=O)C(=O)O)O)C(C(C(CO)O)O)O.C(C(C(C(C(C(CO)O)O)O)N)O)C(=O)C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C20H36N2O17
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
576.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
14
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
18
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
17
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
576.20139768 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
576.20139768 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
366 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
39
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
682
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
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
10
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
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Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
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- PubChem
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