(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid

C11H19NO9 — CID 14017587

IUPAC(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid
SMILESCC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)CC(=O)C(=O)O
InChIInChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1
InChIKeyKBGAYAKRZNYFFG-BOHATCBPSA-N
MW309.27 g/mol
LogP-4.03
Rot. Bonds9

About (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid

(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid (PubChem CID 14017587) has the molecular formula C11H19NO9 and a molecular weight of 309.27 g/mol. Its IUPAC name is (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid.

Molecular Properties

Compound Name(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid
PubChem CID14017587
Molecular FormulaC11H19NO9
Molecular Weight309.27 g/mol
Exact Mass309.11
IUPAC Name(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid
SMILESCC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)CC(=O)C(=O)O
InChIInChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1
InChIKeyKBGAYAKRZNYFFG-BOHATCBPSA-N
XLogP-4.03
TPSA184.62 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.27
LogP ≤ 5-4.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid with MolForge

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Related Compounds

GlyTouCan:G00920PC
CID 448418
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CID 445522
2-deoxy-N-acetyl-neuraminic acid
CID 447208
6,7,8,9-Tetrahydroxy-5-methylcarboxamido-2-oxononanoic acid
CID 445523
6,7,8,9-Tetrahydroxy-5-methylcarboxamido-4-oxononanoic acid
CID 5288985
N-octyl-D-gluconamide
CID 87609
5-(Acetylamino)-4,6,7,8,9-pentahydroxy-2-oxononanoic acid
CID 349962
Aceneneuramate
CID 20843075
(2S,3R,4R,5R)-3-(acetylamino)-6-carboxy-2-[(2S)-2,3-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyranium (non-preferred name)
CID 137348855
(2R,3R,4R,5R)-3-(acetylamino)-6-carboxy-2-[(1R)-1,3-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyranium (non-preferred name)
CID 137348857
(2R,3R,4R,5R)-3-(acetylamino)-6-carboxy-2-[(1R,2R)-1,2-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyranium (non-preferred name)
CID 137348860

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid?
The IUPAC name of (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid (CID 14017587) is (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid.
What is the SMILES notation for (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid?
The canonical SMILES for (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid is CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)CC(=O)C(=O)O.
What is the InChIKey of (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid?
The InChIKey is KBGAYAKRZNYFFG-BOHATCBPSA-N. The full InChI is InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1.
What are the key properties of (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid?
(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid has a molecular weight of 309.27 g/mol, XLogP of -4.03, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid is sourced from PubChem (CID 14017587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).