[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

C63H102O6 — CID 138229749

IUPAC[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
SMILESCC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC)OC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC
InChIInChI=1S/C63H102O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,15-16,18-19,21-22,24-25,27-36,60H,4-8,10-11,13-14,17,20,23,26,37-59H2,1-3H3/b12-9-,18-15-,19-16-,24-21-,25-22-,30-28-,31-29-,34-27-,35-32-,36-33-
InChIKeyOPURWJJBRJFFAU-WSQBEDAJSA-N
MW955.50 g/mol
LogP18.87
Rot. Bonds49

About [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

[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 (PubChem CID 138229749) has the molecular formula C63H102O6 and a molecular weight of 955.50 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID138229749
Molecular FormulaC63H102O6
Molecular Weight955.50 g/mol
Exact Mass954.77
IUPAC Name[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
SMILESCC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC)OC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC
InChIInChI=1S/C63H102O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,15-16,18-19,21-22,24-25,27-36,60H,4-8,10-11,13-14,17,20,23,26,37-59H2,1-3H3/b12-9-,18-15-,19-16-,24-21-,25-22-,30-28-,31-29-,34-27-,35-32-,36-33-
InChIKeyOPURWJJBRJFFAU-WSQBEDAJSA-N
XLogP18.87
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.50
LogP ≤ 518.87
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 [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 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

[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
(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
[3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate
CID 138192046

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC)OC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC.
What is the InChIKey of [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?
The InChIKey is OPURWJJBRJFFAU-WSQBEDAJSA-N. The full InChI is InChI=1S/C63H102O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,15-16,18-19,21-22,24-25,27-36,60H,4-8,10-11,13-14,17,20,23,26,37-59H2,1-3H3/b12-9-,18-15-,19-16-,24-21-,25-22-,30-28-,31-29-,34-27-,35-32-,36-33-.
What are the key properties of [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?
[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 has a molecular weight of 955.50 g/mol, XLogP of 18.87, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 138229749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).