2-(tetradecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid

C31H51NO13 — CID 11061271

About 2-(tetradecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid

2-(tetradecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid (PubChem CID 11061271) has the molecular formula C31H51NO13 and a molecular weight of 645.74 g/mol. Its IUPAC name is 2-(tetradecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-(tetradecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid
• PubChem CID: 11061271
• Molecular Formula: C31H51NO13
• Molecular Weight: 645.74 g/mol
• Exact Mass: 645.34
• IUPAC Name: 2-(tetradecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid
• SMILES: CCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C(=O)O
• InChI: InChI=1S/C31H51NO13/c1-6-7-8-9-10-11-12-13-14-15-16-17-26(37)32-24(30(38)39)18-41-31-29(44-23(5)36)28(43-22(4)35)27(42-21(3)34)25(45-31)19-40-20(2)33/h24-25,27-29,31H,6-19H2,1-5H3,(H,32,37)(H,38,39)/t24?,25-,27+,28+,29-,31-/m1/s1
• InChIKey: GQNJMAWJGRPXQQ-DINJOLBFSA-N
• XLogP: 3.36
• TPSA: 190.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.74
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(tetradecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid?

The IUPAC name of 2-(tetradecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid (CID 11061271) is 2-(tetradecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid.

What is the SMILES notation for 2-(tetradecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid?

The canonical SMILES for 2-(tetradecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid is CCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C(=O)O.

What is the InChIKey of 2-(tetradecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid?

The InChIKey is GQNJMAWJGRPXQQ-DINJOLBFSA-N. The full InChI is InChI=1S/C31H51NO13/c1-6-7-8-9-10-11-12-13-14-15-16-17-26(37)32-24(30(38)39)18-41-31-29(44-23(5)36)28(43-22(4)35)27(42-21(3)34)25(45-31)19-40-20(2)33/h24-25,27-29,31H,6-19H2,1-5H3,(H,32,37)(H,38,39)/t24?,25-,27+,28+,29-,31-/m1/s1.

What are the key properties of 2-(tetradecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid?

2-(tetradecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid has a molecular weight of 645.74 g/mol, XLogP of 3.36, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(tetradecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid is sourced from PubChem (CID 11061271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).