[1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-pentadecoxypropan-2-yl] pentadecanoate

C45H86O14 — CID 139584696

About [1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-pentadecoxypropan-2-yl] pentadecanoate

[1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-pentadecoxypropan-2-yl] pentadecanoate (PubChem CID 139584696) has the molecular formula C45H86O14 and a molecular weight of 851.17 g/mol. Its IUPAC name is [1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-pentadecoxypropan-2-yl] pentadecanoate.

Molecular Properties

• Compound Name: [1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-pentadecoxypropan-2-yl] pentadecanoate
• PubChem CID: 139584696
• Molecular Formula: C45H86O14
• Molecular Weight: 851.17 g/mol
• Exact Mass: 850.60
• IUPAC Name: [1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-pentadecoxypropan-2-yl] pentadecanoate
• SMILES: CCCCCCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C45H86O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-54-32-34(56-37(48)28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-55-44-42(53)43(39(50)36(31-47)57-44)59-45-41(52)40(51)38(49)35(30-46)58-45/h34-36,38-47,49-53H,3-33H2,1-2H3/t34?,35-,36-,38-,39-,40+,41-,42-,43?,44+,45-/m1/s1
• InChIKey: YKQIZMFHBJKOKA-CAQVYKBTSA-N
• XLogP: 5.74
• TPSA: 214.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 37
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	851.17
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-pentadecoxypropan-2-yl] pentadecanoate?

The IUPAC name of [1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-pentadecoxypropan-2-yl] pentadecanoate (CID 139584696) is [1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-pentadecoxypropan-2-yl] pentadecanoate.

What is the SMILES notation for [1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-pentadecoxypropan-2-yl] pentadecanoate?

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

What is the InChIKey of [1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-pentadecoxypropan-2-yl] pentadecanoate?

The InChIKey is YKQIZMFHBJKOKA-CAQVYKBTSA-N. The full InChI is InChI=1S/C45H86O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-54-32-34(56-37(48)28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-55-44-42(53)43(39(50)36(31-47)57-44)59-45-41(52)40(51)38(49)35(30-46)58-45/h34-36,38-47,49-53H,3-33H2,1-2H3/t34?,35-,36-,38-,39-,40+,41-,42-,43?,44+,45-/m1/s1.

What are the key properties of [1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-pentadecoxypropan-2-yl] pentadecanoate?

[1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-pentadecoxypropan-2-yl] pentadecanoate has a molecular weight of 851.17 g/mol, XLogP of 5.74, 37 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-pentadecoxypropan-2-yl] pentadecanoate is sourced from PubChem (CID 139584696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).