[2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

C60H92O6 — CID 138260104

IUPAC[2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
SMILESCC/C=C\C=C/C=C\C=C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC)COC(=O)CCCCCCCCC/C=C\C=C/C=C\CC
InChIInChI=1S/C60H92O6/c1-4-7-10-13-16-19-22-25-28-29-30-33-35-38-41-44-47-50-53-59(62)65-56-57(66-60(63)54-51-48-45-42-39-36-32-27-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h8-9,11-12,14-25,27-30,32-33,36,39,57H,4-7,10,13,26,31,34-35,37-38,40-56H2,1-3H3/b11-8-,12-9-,17-14-,18-15-,19-16-,23-20-,24-21-,25-22-,29-28-,32-27-,33-30-,39-36-
InChIKeySFQWONWXJUIRJC-GRLHKTOESA-N
MW909.39 g/mol
LogP17.25
Rot. Bonds44

About [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

[2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (PubChem CID 138260104) has the molecular formula C60H92O6 and a molecular weight of 909.39 g/mol. Its IUPAC name is [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

Molecular Properties

Compound Name[2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
PubChem CID138260104
Molecular FormulaC60H92O6
Molecular Weight909.39 g/mol
Exact Mass908.69
IUPAC Name[2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
SMILESCC/C=C\C=C/C=C\C=C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC)COC(=O)CCCCCCCCC/C=C\C=C/C=C\CC
InChIInChI=1S/C60H92O6/c1-4-7-10-13-16-19-22-25-28-29-30-33-35-38-41-44-47-50-53-59(62)65-56-57(66-60(63)54-51-48-45-42-39-36-32-27-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h8-9,11-12,14-25,27-30,32-33,36,39,57H,4-7,10,13,26,31,34-35,37-38,40-56H2,1-3H3/b11-8-,12-9-,17-14-,18-15-,19-16-,23-20-,24-21-,25-22-,29-28-,32-27-,33-30-,39-36-
InChIKeySFQWONWXJUIRJC-GRLHKTOESA-N
XLogP17.25
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.39
LogP ≤ 517.25
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 [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate with MolForge

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Related Compounds

[2-octadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] octadecanoate
CID 138190744
[2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentadecanoyloxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate
CID 138242031
(2-tetradecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate
CID 138312817
[3-hexadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] nonadecanoate
CID 138174082
[2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-tridecanoyloxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate
CID 138241052
[2-nonadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] henicosanoate
CID 138144444
[3-heptadecanoyloxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate
CID 138288178
[2-heptadecanoyloxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] nonadecanoate
CID 134773088
[1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-octadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate
CID 138209773
[1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate
CID 138229749
(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate
CID 138194135
[2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate
CID 138162427

Frequently Asked Questions

What is the IUPAC name of [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?
The IUPAC name of [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (CID 138260104) is [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.
What is the SMILES notation for [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?
The canonical SMILES for [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is CC/C=C\C=C/C=C\C=C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC)COC(=O)CCCCCCCCC/C=C\C=C/C=C\CC.
What is the InChIKey of [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?
The InChIKey is SFQWONWXJUIRJC-GRLHKTOESA-N. The full InChI is InChI=1S/C60H92O6/c1-4-7-10-13-16-19-22-25-28-29-30-33-35-38-41-44-47-50-53-59(62)65-56-57(66-60(63)54-51-48-45-42-39-36-32-27-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h8-9,11-12,14-25,27-30,32-33,36,39,57H,4-7,10,13,26,31,34-35,37-38,40-56H2,1-3H3/b11-8-,12-9-,17-14-,18-15-,19-16-,23-20-,24-21-,25-22-,29-28-,32-27-,33-30-,39-36-.
What are the key properties of [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?
[2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate has a molecular weight of 909.39 g/mol, XLogP of 17.25, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is sourced from PubChem (CID 138260104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).