[(10E,12E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate

C51H89NO5 — CID 164500314

About [(10E,12E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate

[(10E,12E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate (PubChem CID 164500314) has the molecular formula C51H89NO5 and a molecular weight of 796.28 g/mol. Its IUPAC name is [(10E,12E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [(10E,12E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
• PubChem CID: 164500314
• Molecular Formula: C51H89NO5
• Molecular Weight: 796.28 g/mol
• Exact Mass: 795.67
• IUPAC Name: [(10E,12E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
• SMILES: CC/C=C/C=C/C=C/C=C\CCCCCCCC(=O)OC(CCCCCC/C=C/C=C/CCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCC
• InChI: InChI=1S/C51H89NO5/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-51(56)57-47(42-39-36-33-30-28-26-23-20-17-14-11-8-5-2)45-50(55)52-48(46-53)49(54)43-40-37-34-31-21-18-15-12-9-6-3/h7,10,13,16-17,19-20,22-26,47-49,53-54H,4-6,8-9,11-12,14-15,18,21,27-46H2,1-3H3,(H,52,55)/b10-7+,16-13+,20-17+,22-19+,25-24-,26-23+
• InChIKey: ZGASEUUBONHPGN-SRFUHJKWSA-N
• XLogP: 13.84
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 41
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.28
LogP ≤ 5	13.84
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 [(10E,12E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

The IUPAC name of [(10E,12E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate (CID 164500314) is [(10E,12E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate.

What is the SMILES notation for [(10E,12E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

The canonical SMILES for [(10E,12E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate is CC/C=C/C=C/C=C/C=C\CCCCCCCC(=O)OC(CCCCCC/C=C/C=C/CCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCC.

What is the InChIKey of [(10E,12E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

The InChIKey is ZGASEUUBONHPGN-SRFUHJKWSA-N. The full InChI is InChI=1S/C51H89NO5/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-51(56)57-47(42-39-36-33-30-28-26-23-20-17-14-11-8-5-2)45-50(55)52-48(46-53)49(54)43-40-37-34-31-21-18-15-12-9-6-3/h7,10,13,16-17,19-20,22-26,47-49,53-54H,4-6,8-9,11-12,14-15,18,21,27-46H2,1-3H3,(H,52,55)/b10-7+,16-13+,20-17+,22-19+,25-24-,26-23+.

What are the key properties of [(10E,12E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?

[(10E,12E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate has a molecular weight of 796.28 g/mol, XLogP of 13.84, 41 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(10E,12E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate is sourced from PubChem (CID 164500314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).