[(2S)-2-hydroxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] docosanoate

C45H78O8 — CID 157004897

About [(2S)-2-hydroxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] docosanoate

[(2S)-2-hydroxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] docosanoate (PubChem CID 157004897) has the molecular formula C45H78O8 and a molecular weight of 747.11 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] docosanoate
• PubChem CID: 157004897
• Molecular Formula: C45H78O8
• Molecular Weight: 747.11 g/mol
• Exact Mass: 746.57
• IUPAC Name: [(2S)-2-hydroxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] docosanoate
• SMILES: CC/C=C\C[C@@H](O)/C=C/C=C/C=C\C=C/[C@H](O)[C@@H](O)CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H78O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30-36-44(50)52-38-41(47)39-53-45(51)37-31-35-43(49)42(48)34-29-25-23-22-24-28-33-40(46)32-27-6-4-2/h6,22-25,27-29,33-34,40-43,46-49H,3-5,7-21,26,30-32,35-39H2,1-2H3/b24-22+,25-23-,27-6-,33-28+,34-29-/t40-,41+,42+,43+/m1/s1
• InChIKey: DELAHQDVGIQLRA-PRXPOFGRSA-N
• XLogP: 10.09
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.11
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] docosanoate?

The IUPAC name of [(2S)-2-hydroxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] docosanoate (CID 157004897) is [(2S)-2-hydroxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] docosanoate.

What is the SMILES notation for [(2S)-2-hydroxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] docosanoate?

The canonical SMILES for [(2S)-2-hydroxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] docosanoate is CC/C=C\C[C@@H](O)/C=C/C=C/C=C\C=C/[C@H](O)[C@@H](O)CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-2-hydroxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] docosanoate?

The InChIKey is DELAHQDVGIQLRA-PRXPOFGRSA-N. The full InChI is InChI=1S/C45H78O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30-36-44(50)52-38-41(47)39-53-45(51)37-31-35-43(49)42(48)34-29-25-23-22-24-28-33-40(46)32-27-6-4-2/h6,22-25,27-29,33-34,40-43,46-49H,3-5,7-21,26,30-32,35-39H2,1-2H3/b24-22+,25-23-,27-6-,33-28+,34-29-/t40-,41+,42+,43+/m1/s1.

What are the key properties of [(2S)-2-hydroxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] docosanoate?

[(2S)-2-hydroxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] docosanoate has a molecular weight of 747.11 g/mol, XLogP of 10.09, 37 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] docosanoate is sourced from PubChem (CID 157004897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).