[(5E,7Z,9Z,11E,13E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadeca-5,7,9,11,13-pentaen-3-yl] octadecanoate

C52H93NO5 — CID 164505919

About [(5E,7Z,9Z,11E,13E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadeca-5,7,9,11,13-pentaen-3-yl] octadecanoate

[(5E,7Z,9Z,11E,13E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadeca-5,7,9,11,13-pentaen-3-yl] octadecanoate (PubChem CID 164505919) has the molecular formula C52H93NO5 and a molecular weight of 812.32 g/mol. Its IUPAC name is [(5E,7Z,9Z,11E,13E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadeca-5,7,9,11,13-pentaen-3-yl] octadecanoate.

Molecular Properties

• Compound Name: [(5E,7Z,9Z,11E,13E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadeca-5,7,9,11,13-pentaen-3-yl] octadecanoate
• PubChem CID: 164505919
• Molecular Formula: C52H93NO5
• Molecular Weight: 812.32 g/mol
• Exact Mass: 811.71
• IUPAC Name: [(5E,7Z,9Z,11E,13E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadeca-5,7,9,11,13-pentaen-3-yl] octadecanoate
• SMILES: CC/C=C/C=C/C=C\C=C/C=C/CC(CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H93NO5/c1-4-7-10-13-16-19-22-24-25-27-30-33-36-39-42-45-52(57)58-48(43-40-37-34-31-28-21-18-15-12-9-6-3)46-51(56)53-49(47-54)50(55)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,15,18,21,28,31,34,37,40,48-50,54-55H,4-8,10-11,13-14,16-17,19-20,22-27,29-30,32-33,35-36,38-39,41-47H2,1-3H3,(H,53,56)/b12-9+,18-15+,28-21-,34-31-,40-37+
• InChIKey: ZQZBXVWMSNFKRD-LXZGKWQXSA-N
• XLogP: 14.45
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 43
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.32
LogP ≤ 5	14.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5E,7Z,9Z,11E,13E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadeca-5,7,9,11,13-pentaen-3-yl] octadecanoate?

The IUPAC name of [(5E,7Z,9Z,11E,13E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadeca-5,7,9,11,13-pentaen-3-yl] octadecanoate (CID 164505919) is [(5E,7Z,9Z,11E,13E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadeca-5,7,9,11,13-pentaen-3-yl] octadecanoate.

What is the SMILES notation for [(5E,7Z,9Z,11E,13E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadeca-5,7,9,11,13-pentaen-3-yl] octadecanoate?

The canonical SMILES for [(5E,7Z,9Z,11E,13E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadeca-5,7,9,11,13-pentaen-3-yl] octadecanoate is CC/C=C/C=C/C=C\C=C/C=C/CC(CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(5E,7Z,9Z,11E,13E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadeca-5,7,9,11,13-pentaen-3-yl] octadecanoate?

The InChIKey is ZQZBXVWMSNFKRD-LXZGKWQXSA-N. The full InChI is InChI=1S/C52H93NO5/c1-4-7-10-13-16-19-22-24-25-27-30-33-36-39-42-45-52(57)58-48(43-40-37-34-31-28-21-18-15-12-9-6-3)46-51(56)53-49(47-54)50(55)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,15,18,21,28,31,34,37,40,48-50,54-55H,4-8,10-11,13-14,16-17,19-20,22-27,29-30,32-33,35-36,38-39,41-47H2,1-3H3,(H,53,56)/b12-9+,18-15+,28-21-,34-31-,40-37+.

What are the key properties of [(5E,7Z,9Z,11E,13E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadeca-5,7,9,11,13-pentaen-3-yl] octadecanoate?

[(5E,7Z,9Z,11E,13E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadeca-5,7,9,11,13-pentaen-3-yl] octadecanoate has a molecular weight of 812.32 g/mol, XLogP of 14.45, 43 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(5E,7Z,9Z,11E,13E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadeca-5,7,9,11,13-pentaen-3-yl] octadecanoate is sourced from PubChem (CID 164505919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).