[(2R)-1-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octadeca-9,12,15-trienoate

C41H72O10 — CID 57400529

About [(2R)-1-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octadeca-9,12,15-trienoate

[(2R)-1-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octadeca-9,12,15-trienoate (PubChem CID 57400529) has the molecular formula C41H72O10 and a molecular weight of 725.02 g/mol. Its IUPAC name is [(2R)-1-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octadeca-9,12,15-trienoate
• PubChem CID: 57400529
• Molecular Formula: C41H72O10
• Molecular Weight: 725.02 g/mol
• Exact Mass: 724.51
• IUPAC Name: [(2R)-1-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octadeca-9,12,15-trienoate
• SMILES: CCC=CCC=CCC=CCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C41H72O10/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(44)50-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)32-48-36(43)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,34-35,38-42,45-47H,3-4,6,8-10,12,14-15,18-33H2,1-2H3/t34-,35+,38-,39-,40+,41+/m0/s1
• InChIKey: PBVCNHSAAIXFAX-MQXVUOSXSA-N
• XLogP: 7.55
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.02
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octadeca-9,12,15-trienoate?

The IUPAC name of [(2R)-1-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octadeca-9,12,15-trienoate (CID 57400529) is [(2R)-1-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octadeca-9,12,15-trienoate.

What is the SMILES notation for [(2R)-1-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octadeca-9,12,15-trienoate?

The canonical SMILES for [(2R)-1-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octadeca-9,12,15-trienoate is CCC=CCC=CCC=CCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R)-1-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octadeca-9,12,15-trienoate?

The InChIKey is PBVCNHSAAIXFAX-MQXVUOSXSA-N. The full InChI is InChI=1S/C41H72O10/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(44)50-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)32-48-36(43)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,34-35,38-42,45-47H,3-4,6,8-10,12,14-15,18-33H2,1-2H3/t34-,35+,38-,39-,40+,41+/m0/s1.

What are the key properties of [(2R)-1-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octadeca-9,12,15-trienoate?

[(2R)-1-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octadeca-9,12,15-trienoate has a molecular weight of 725.02 g/mol, XLogP of 7.55, 32 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octadeca-9,12,15-trienoate is sourced from PubChem (CID 57400529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).