[3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate

C58H88O6 — CID 138224285

IUPAC[3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
SMILESCC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC)COC(=O)CCCCCCC/C=C\C=C/C=C\CC
InChIInChI=1S/C58H88O6/c1-4-7-10-13-16-19-22-25-27-28-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h8-31,55H,4-7,32-54H2,1-3H3/b11-8-,12-9-,13-10-,17-14-,18-15-,19-16-,23-20-,24-21-,25-22-,28-27-,30-26-,31-29-
InChIKeyNYZYYMSMQJMBKU-MSJIJGMJSA-N
MW881.34 g/mol
LogP16.47
Rot. Bonds42

About [3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate

[3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (PubChem CID 138224285) has the molecular formula C58H88O6 and a molecular weight of 881.34 g/mol. Its IUPAC name is [3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

Molecular Properties

Compound Name[3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
PubChem CID138224285
Molecular FormulaC58H88O6
Molecular Weight881.34 g/mol
Exact Mass880.66
IUPAC Name[3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
SMILESCC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC)COC(=O)CCCCCCC/C=C\C=C/C=C\CC
InChIInChI=1S/C58H88O6/c1-4-7-10-13-16-19-22-25-27-28-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h8-31,55H,4-7,32-54H2,1-3H3/b11-8-,12-9-,13-10-,17-14-,18-15-,19-16-,23-20-,24-21-,25-22-,28-27-,30-26-,31-29-
InChIKeyNYZYYMSMQJMBKU-MSJIJGMJSA-N
XLogP16.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.34
LogP ≤ 516.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate with MolForge

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Related Compounds

[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-icosanoyloxypropyl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate
CID 134780728
[3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
CID 138257527
[2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tridecanoyloxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
CID 138146590
[2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-nonadecanoyloxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
CID 138236865
[2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] docosanoate
CID 134743701
[2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-octadecanoyloxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
CID 138192438
[2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
CID 138270495
[1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate
CID 138253162
[2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate
CID 138282894
[1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] henicosanoate
CID 138149197
[1-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropan-2-yl] (Z)-henicos-9-enoate
CID 138295586
[3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-nonadecanoyloxypropyl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate
CID 134778912

Frequently Asked Questions

What is the IUPAC name of [3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?
The IUPAC name of [3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (CID 138224285) is [3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.
What is the SMILES notation for [3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?
The canonical SMILES for [3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is CC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC)COC(=O)CCCCCCC/C=C\C=C/C=C\CC.
What is the InChIKey of [3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?
The InChIKey is NYZYYMSMQJMBKU-MSJIJGMJSA-N. The full InChI is InChI=1S/C58H88O6/c1-4-7-10-13-16-19-22-25-27-28-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h8-31,55H,4-7,32-54H2,1-3H3/b11-8-,12-9-,13-10-,17-14-,18-15-,19-16-,23-20-,24-21-,25-22-,28-27-,30-26-,31-29-.
What are the key properties of [3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?
[3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate has a molecular weight of 881.34 g/mol, XLogP of 16.47, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is sourced from PubChem (CID 138224285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).