[1-tricosanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate

C62H110O15 — CID 138251831

About [1-tricosanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate

[1-tricosanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate (PubChem CID 138251831) has the molecular formula C62H110O15 and a molecular weight of 1095.55 g/mol. Its IUPAC name is [1-tricosanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate.

Molecular Properties

• Compound Name: [1-tricosanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate
• PubChem CID: 138251831
• Molecular Formula: C62H110O15
• Molecular Weight: 1095.55 g/mol
• Exact Mass: 1094.78
• IUPAC Name: [1-tricosanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C62H110O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-54(65)75-50(47-72-53(64)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)48-73-61-60(71)58(69)56(67)52(77-61)49-74-62-59(70)57(68)55(66)51(46-63)76-62/h5,7,11,13,17,19,23,25,50-52,55-63,66-71H,3-4,6,8-10,12,14-16,18,20-22,24,26-49H2,1-2H3/b7-5-,13-11-,19-17-,25-23-
• InChIKey: RGINYKAJWFEAEU-PEDPXMNESA-N
• XLogP: 11.00
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 49
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1095.55
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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 [1-tricosanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate?

The IUPAC name of [1-tricosanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate (CID 138251831) is [1-tricosanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate.

What is the SMILES notation for [1-tricosanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate?

The canonical SMILES for [1-tricosanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [1-tricosanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate?

The InChIKey is RGINYKAJWFEAEU-PEDPXMNESA-N. The full InChI is InChI=1S/C62H110O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-54(65)75-50(47-72-53(64)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)48-73-61-60(71)58(69)56(67)52(77-61)49-74-62-59(70)57(68)55(66)51(46-63)76-62/h5,7,11,13,17,19,23,25,50-52,55-63,66-71H,3-4,6,8-10,12,14-16,18,20-22,24,26-49H2,1-2H3/b7-5-,13-11-,19-17-,25-23-.

What are the key properties of [1-tricosanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate?

[1-tricosanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate has a molecular weight of 1095.55 g/mol, XLogP of 11.00, 49 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-tricosanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate is sourced from PubChem (CID 138251831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).