[(9E,11E,13E,15E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate

C54H91NO5 — CID 164504486

IUPAC[(9E,11E,13E,15E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
SMILESCC/C=C/C=C/C=C/C=C\CCCCCCCC(=O)OC(CCCCC/C=C/C=C/C=C/C=C/CCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCC
InChIInChI=1S/C54H91NO5/c1-4-7-10-13-16-19-22-24-26-28-29-31-33-36-39-42-45-50(60-54(59)47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2)48-53(58)55-51(49-56)52(57)46-43-40-37-34-21-18-15-12-9-6-3/h8,11,14,16-17,19-20,22-29,31,50-52,56-57H,4-7,9-10,12-13,15,18,21,30,32-49H2,1-3H3,(H,55,58)/b11-8+,17-14+,19-16+,23-20+,24-22+,27-25-,28-26+,31-29+
InChIKeyZOCMKHJEDUFQTC-RXLKBDEUSA-N
MW834.32 g/mol
LogP14.56
Rot. Bonds42

About [(9E,11E,13E,15E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate

[(9E,11E,13E,15E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate (PubChem CID 164504486) has the molecular formula C54H91NO5 and a molecular weight of 834.32 g/mol. Its IUPAC name is [(9E,11E,13E,15E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate.

Molecular Properties

Compound Name[(9E,11E,13E,15E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
PubChem CID164504486
Molecular FormulaC54H91NO5
Molecular Weight834.32 g/mol
Exact Mass833.69
IUPAC Name[(9E,11E,13E,15E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
SMILESCC/C=C/C=C/C=C/C=C\CCCCCCCC(=O)OC(CCCCC/C=C/C=C/C=C/C=C/CCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCC
InChIInChI=1S/C54H91NO5/c1-4-7-10-13-16-19-22-24-26-28-29-31-33-36-39-42-45-50(60-54(59)47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2)48-53(58)55-51(49-56)52(57)46-43-40-37-34-21-18-15-12-9-6-3/h8,11,14,16-17,19-20,22-29,31,50-52,56-57H,4-7,9-10,12-13,15,18,21,30,32-49H2,1-3H3,(H,55,58)/b11-8+,17-14+,19-16+,23-20+,24-22+,27-25-,28-26+,31-29+
InChIKeyZOCMKHJEDUFQTC-RXLKBDEUSA-N
XLogP14.56
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds42
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.32
LogP ≤ 514.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(9E,11E,13E,15E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(10E,12E)-1-(1,3-dihydroxyheptadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate
CID 164506530
[(9E,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohenicosa-9,11,13-trien-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate
CID 164504276
[(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
[(9Z,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohexadeca-9,11,13-trien-3-yl] (9E,11E,13E)-henicosa-9,11,13-trienoate
CID 164506404
[(E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxoicos-11-en-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
CID 164507351
[(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] (Z)-hexadec-7-enoate
CID 164501878
[(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] icosanoate
CID 164505994
[(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
[(9E,11E,13E,15E)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] heptadecanoate
CID 164502714
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate
CID 164502695
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxopentadecan-3-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate
CID 164504611
[(10E,13E,16E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate
CID 164507558

Frequently Asked Questions

What is the IUPAC name of [(9E,11E,13E,15E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?
The IUPAC name of [(9E,11E,13E,15E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate (CID 164504486) is [(9E,11E,13E,15E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate.
What is the SMILES notation for [(9E,11E,13E,15E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?
The canonical SMILES for [(9E,11E,13E,15E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-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(CCCCC/C=C/C=C/C=C/C=C/CCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCC.
What is the InChIKey of [(9E,11E,13E,15E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?
The InChIKey is ZOCMKHJEDUFQTC-RXLKBDEUSA-N. The full InChI is InChI=1S/C54H91NO5/c1-4-7-10-13-16-19-22-24-26-28-29-31-33-36-39-42-45-50(60-54(59)47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2)48-53(58)55-51(49-56)52(57)46-43-40-37-34-21-18-15-12-9-6-3/h8,11,14,16-17,19-20,22-29,31,50-52,56-57H,4-7,9-10,12-13,15,18,21,30,32-49H2,1-3H3,(H,55,58)/b11-8+,17-14+,19-16+,23-20+,24-22+,27-25-,28-26+,31-29+.
What are the key properties of [(9E,11E,13E,15E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate?
[(9E,11E,13E,15E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate has a molecular weight of 834.32 g/mol, XLogP of 14.56, 42 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(9E,11E,13E,15E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate is sourced from PubChem (CID 164504486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).