(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C16H27NO12 — CID 101412988

About (2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 101412988) has the molecular formula C16H27NO12 and a molecular weight of 425.39 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 101412988
• Molecular Formula: C16H27NO12
• Molecular Weight: 425.39 g/mol
• Exact Mass: 425.15
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCCC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](CO)O[C@H]1O
• InChI: InChI=1S/C16H27NO12/c1-2-3-6(19)17-7-12(8(20)5(4-18)27-15(7)26)28-16-11(23)9(21)10(22)13(29-16)14(24)25/h5,7-13,15-16,18,20-23,26H,2-4H2,1H3,(H,17,19)(H,24,25)/t5-,7-,8+,9+,10+,11-,12-,13+,15-,16-/m1/s1
• InChIKey: PAQQLORUTMJXRB-BZDZXKEGSA-N
• XLogP: -4.38
• TPSA: 215.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	425.39
LogP ≤ 5	-4.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 101412988) is (2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](CO)O[C@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is PAQQLORUTMJXRB-BZDZXKEGSA-N. The full InChI is InChI=1S/C16H27NO12/c1-2-3-6(19)17-7-12(8(20)5(4-18)27-15(7)26)28-16-11(23)9(21)10(22)13(29-16)14(24)25/h5,7-13,15-16,18,20-23,26H,2-4H2,1H3,(H,17,19)(H,24,25)/t5-,7-,8+,9+,10+,11-,12-,13+,15-,16-/m1/s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 425.39 g/mol, XLogP of -4.38, 7 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-(butanoylamino)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 101412988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).