[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate

C56H102O15 — CID 138136739

About [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate

[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate (PubChem CID 138136739) has the molecular formula C56H102O15 and a molecular weight of 1015.42 g/mol. Its IUPAC name is [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate
• PubChem CID: 138136739
• Molecular Formula: C56H102O15
• Molecular Weight: 1015.42 g/mol
• Exact Mass: 1014.72
• IUPAC Name: [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C56H102O15/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-47(58)66-41-44(69-48(59)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2)42-67-55-54(65)52(63)50(61)46(71-55)43-68-56-53(64)51(62)49(60)45(40-57)70-56/h12,14,18,20,44-46,49-57,60-65H,3-11,13,15-17,19,21-43H2,1-2H3/b14-12-,20-18-
• InChIKey: CNBSAWJFDVGESV-MLWYYCKJSA-N
• XLogP: 9.11
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 45
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1015.42
LogP ≤ 5	9.11
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 [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate?

The IUPAC name of [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate (CID 138136739) is [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate.

What is the SMILES notation for [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate?

The canonical SMILES for [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate?

The InChIKey is CNBSAWJFDVGESV-MLWYYCKJSA-N. The full InChI is InChI=1S/C56H102O15/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-47(58)66-41-44(69-48(59)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2)42-67-55-54(65)52(63)50(61)46(71-55)43-68-56-53(64)51(62)49(60)45(40-57)70-56/h12,14,18,20,44-46,49-57,60-65H,3-11,13,15-17,19,21-43H2,1-2H3/b14-12-,20-18-.

What are the key properties of [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate?

[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate has a molecular weight of 1015.42 g/mol, XLogP of 9.11, 45 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate is sourced from PubChem (CID 138136739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).