[(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecanoate

C32H58O18 — CID 140989900

About [(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecanoate

[(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecanoate (PubChem CID 140989900) has the molecular formula C32H58O18 and a molecular weight of 730.80 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecanoate.

Molecular Properties

• Compound Name: [(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecanoate
• PubChem CID: 140989900
• Molecular Formula: C32H58O18
• Molecular Weight: 730.80 g/mol
• Exact Mass: 730.36
• IUPAC Name: [(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)OC1(O[C@H]2[C@H](O)[C@@H](O)C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C32H58O18/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(36)49-32(29(43)24(40)21(37)17(14-33)48-32)50-28-19(16-35)46-31(26(42)23(28)39)47-27-18(15-34)45-30(44)25(41)22(27)38/h17-19,21-31,33-35,37-44H,2-16H2,1H3/t17-,18-,19-,21-,22-,23-,24+,25-,26-,27-,28-,29-,30+,31?,32?/m1/s1
• InChIKey: RFDCEQZGCWKKBQ-DFVHTLSQSA-N
• XLogP: -3.00
• TPSA: 294.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.80
LogP ≤ 5	-3.00
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecanoate?

The IUPAC name of [(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecanoate (CID 140989900) is [(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecanoate.

What is the SMILES notation for [(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecanoate?

The canonical SMILES for [(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC1(O[C@H]2[C@H](O)[C@@H](O)C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecanoate?

The InChIKey is RFDCEQZGCWKKBQ-DFVHTLSQSA-N. The full InChI is InChI=1S/C32H58O18/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(36)49-32(29(43)24(40)21(37)17(14-33)48-32)50-28-19(16-35)46-31(26(42)23(28)39)47-27-18(15-34)45-30(44)25(41)22(27)38/h17-19,21-31,33-35,37-44H,2-16H2,1H3/t17-,18-,19-,21-,22-,23-,24+,25-,26-,27-,28-,29-,30+,31?,32?/m1/s1.

What are the key properties of [(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecanoate?

[(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecanoate has a molecular weight of 730.80 g/mol, XLogP of -3.00, 20 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecanoate is sourced from PubChem (CID 140989900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).