[(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate

C45H76O7 — CID 157008247

About [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate

[(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate (PubChem CID 157008247) has the molecular formula C45H76O7 and a molecular weight of 729.10 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate
• PubChem CID: 157008247
• Molecular Formula: C45H76O7
• Molecular Weight: 729.10 g/mol
• Exact Mass: 728.56
• IUPAC Name: [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate
• SMILES: CC/C=C\C[C@@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C45H76O7/c1-4-5-24-32-41(46)34-27-22-23-28-35-42(47)33-26-19-16-17-21-30-37-45(50)52-39-43(48)38-51-44(49)36-29-20-15-13-11-9-7-6-8-10-12-14-18-25-31-40(2)3/h5,17,19,21-24,26-28,34-35,40-43,46-48H,4,6-16,18,20,25,29-33,36-39H2,1-3H3/b21-17-,23-22-,24-5-,26-19-,34-27+,35-28+/t41-,42+,43-/m1/s1
• InChIKey: MKEOGHHBFCTJHL-ANJFIORLSA-N
• XLogP: 10.75
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.10
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate?

The IUPAC name of [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate (CID 157008247) is [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate?

The canonical SMILES for [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate is CC/C=C\C[C@@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate?

The InChIKey is MKEOGHHBFCTJHL-ANJFIORLSA-N. The full InChI is InChI=1S/C45H76O7/c1-4-5-24-32-41(46)34-27-22-23-28-35-42(47)33-26-19-16-17-21-30-37-45(50)52-39-43(48)38-51-44(49)36-29-20-15-13-11-9-7-6-8-10-12-14-18-25-31-40(2)3/h5,17,19,21-24,26-28,34-35,40-43,46-48H,4,6-16,18,20,25,29-33,36-39H2,1-3H3/b21-17-,23-22-,24-5-,26-19-,34-27+,35-28+/t41-,42+,43-/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate?

[(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate has a molecular weight of 729.10 g/mol, XLogP of 10.75, 35 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate is sourced from PubChem (CID 157008247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).