[(7Z,9Z,11E,13E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxohexadeca-7,9,11,13-tetraen-3-yl] (Z)-tetradec-9-enoate

C49H87NO5 — CID 164502493

About [(7Z,9Z,11E,13E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxohexadeca-7,9,11,13-tetraen-3-yl] (Z)-tetradec-9-enoate

[(7Z,9Z,11E,13E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxohexadeca-7,9,11,13-tetraen-3-yl] (Z)-tetradec-9-enoate (PubChem CID 164502493) has the molecular formula C49H87NO5 and a molecular weight of 770.24 g/mol. Its IUPAC name is [(7Z,9Z,11E,13E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxohexadeca-7,9,11,13-tetraen-3-yl] (Z)-tetradec-9-enoate.

Molecular Properties

• Compound Name: [(7Z,9Z,11E,13E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxohexadeca-7,9,11,13-tetraen-3-yl] (Z)-tetradec-9-enoate
• PubChem CID: 164502493
• Molecular Formula: C49H87NO5
• Molecular Weight: 770.24 g/mol
• Exact Mass: 769.66
• IUPAC Name: [(7Z,9Z,11E,13E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxohexadeca-7,9,11,13-tetraen-3-yl] (Z)-tetradec-9-enoate
• SMILES: CC/C=C/C=C/C=C\C=C/CCCC(CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCC
• InChI: InChI=1S/C49H87NO5/c1-4-7-10-13-16-19-22-23-24-27-29-32-35-38-41-47(52)46(44-51)50-48(53)43-45(40-37-34-31-28-25-20-17-14-11-8-5-2)55-49(54)42-39-36-33-30-26-21-18-15-12-9-6-3/h8,11,14-15,17-18,20,25,28,31,45-47,51-52H,4-7,9-10,12-13,16,19,21-24,26-27,29-30,32-44H2,1-3H3,(H,50,53)/b11-8+,17-14+,18-15-,25-20-,31-28-
• InChIKey: ZKGCFPVBMYKLOE-UPHNNQDKSA-N
• XLogP: 13.28
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 40
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.24
LogP ≤ 5	13.28
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7Z,9Z,11E,13E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxohexadeca-7,9,11,13-tetraen-3-yl] (Z)-tetradec-9-enoate?

The IUPAC name of [(7Z,9Z,11E,13E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxohexadeca-7,9,11,13-tetraen-3-yl] (Z)-tetradec-9-enoate (CID 164502493) is [(7Z,9Z,11E,13E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxohexadeca-7,9,11,13-tetraen-3-yl] (Z)-tetradec-9-enoate.

What is the SMILES notation for [(7Z,9Z,11E,13E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxohexadeca-7,9,11,13-tetraen-3-yl] (Z)-tetradec-9-enoate?

The canonical SMILES for [(7Z,9Z,11E,13E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxohexadeca-7,9,11,13-tetraen-3-yl] (Z)-tetradec-9-enoate is CC/C=C/C=C/C=C\C=C/CCCC(CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCC.

What is the InChIKey of [(7Z,9Z,11E,13E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxohexadeca-7,9,11,13-tetraen-3-yl] (Z)-tetradec-9-enoate?

The InChIKey is ZKGCFPVBMYKLOE-UPHNNQDKSA-N. The full InChI is InChI=1S/C49H87NO5/c1-4-7-10-13-16-19-22-23-24-27-29-32-35-38-41-47(52)46(44-51)50-48(53)43-45(40-37-34-31-28-25-20-17-14-11-8-5-2)55-49(54)42-39-36-33-30-26-21-18-15-12-9-6-3/h8,11,14-15,17-18,20,25,28,31,45-47,51-52H,4-7,9-10,12-13,16,19,21-24,26-27,29-30,32-44H2,1-3H3,(H,50,53)/b11-8+,17-14+,18-15-,25-20-,31-28-.

What are the key properties of [(7Z,9Z,11E,13E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxohexadeca-7,9,11,13-tetraen-3-yl] (Z)-tetradec-9-enoate?

[(7Z,9Z,11E,13E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxohexadeca-7,9,11,13-tetraen-3-yl] (Z)-tetradec-9-enoate has a molecular weight of 770.24 g/mol, XLogP of 13.28, 40 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(7Z,9Z,11E,13E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxohexadeca-7,9,11,13-tetraen-3-yl] (Z)-tetradec-9-enoate is sourced from PubChem (CID 164502493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).