[(2R,3R,4S,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C19H32N2O14 — CID 20676684

IUPAC[(2R,3R,4S,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O[C@@H]([C@@H](O)[C@H](O)CO)[C@H](C=O)NC(C)=O)C[C@@H]1O
InChIInChI=1S/C19H32N2O14/c1-7(25)20-9(4-22)16(14(30)11(28)5-23)34-18(32)19(33)3-10(27)13(21-8(2)26)17(35-19)15(31)12(29)6-24/h4,9-17,23-24,27-31,33H,3,5-6H2,1-2H3,(H,20,25)(H,21,26)/t9-,10-,11+,12+,13+,14-,15+,16+,17+,19-/m0/s1
InChIKeyNOBFPFSPOOXBHK-YJFOXIPQSA-N
MW512.47 g/mol
LogP-6.63
Rot. Bonds12

About [(2R,3R,4S,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

[(2R,3R,4S,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 20676684) has the molecular formula C19H32N2O14 and a molecular weight of 512.47 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
PubChem CID20676684
Molecular FormulaC19H32N2O14
Molecular Weight512.47 g/mol
Exact Mass512.19
IUPAC Name[(2R,3R,4S,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O[C@@H]([C@@H](O)[C@H](O)CO)[C@H](C=O)NC(C)=O)C[C@@H]1O
InChIInChI=1S/C19H32N2O14/c1-7(25)20-9(4-22)16(14(30)11(28)5-23)34-18(32)19(33)3-10(27)13(21-8(2)26)17(35-19)15(31)12(29)6-24/h4,9-17,23-24,27-31,33H,3,5-6H2,1-2H3,(H,20,25)(H,21,26)/t9-,10-,11+,12+,13+,14-,15+,16+,17+,19-/m0/s1
InChIKeyNOBFPFSPOOXBHK-YJFOXIPQSA-N
XLogP-6.63
TPSA272.64 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500512.47
LogP ≤ 5-6.63
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The IUPAC name of [(2R,3R,4S,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 20676684) is [(2R,3R,4S,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.
What is the SMILES notation for [(2R,3R,4S,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The canonical SMILES for [(2R,3R,4S,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O[C@@H]([C@@H](O)[C@H](O)CO)[C@H](C=O)NC(C)=O)C[C@@H]1O.
What is the InChIKey of [(2R,3R,4S,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The InChIKey is NOBFPFSPOOXBHK-YJFOXIPQSA-N. The full InChI is InChI=1S/C19H32N2O14/c1-7(25)20-9(4-22)16(14(30)11(28)5-23)34-18(32)19(33)3-10(27)13(21-8(2)26)17(35-19)15(31)12(29)6-24/h4,9-17,23-24,27-31,33H,3,5-6H2,1-2H3,(H,20,25)(H,21,26)/t9-,10-,11+,12+,13+,14-,15+,16+,17+,19-/m0/s1.
What are the key properties of [(2R,3R,4S,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
[(2R,3R,4S,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 512.47 g/mol, XLogP of -6.63, 12 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl] (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 20676684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).