[(2S)-3-bis[(2S)-3-[(9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoyl]oxy-2-hydroxypropoxy]phosphoryloxy-2-hydroxypropyl] (9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate

C63H105O19P — CID 87557336

IUPAC[(2S)-3-bis[(2S)-3-[(9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoyl]oxy-2-hydroxypropoxy]phosphoryloxy-2-hydroxypropyl] (9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate
SMILESCCC(/C=C/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](O)COP(=O)(OC[C@@H](O)COC(=O)CCCCCCC/C=C/C/C=C/C=C/C(CC)OO)OC[C@@H](O)COC(=O)CCCCCCC/C=C/C/C=C/C=C/C(CC)OO)OO
InChIInChI=1S/C63H105O19P/c1-4-58(80-70)43-37-31-25-19-13-7-10-16-22-28-34-40-46-61(67)74-49-55(64)52-77-83(73,78-53-56(65)50-75-62(68)47-41-35-29-23-17-11-8-14-20-26-32-38-44-59(5-2)81-71)79-54-57(66)51-76-63(69)48-42-36-30-24-18-12-9-15-21-27-33-39-45-60(6-3)82-72/h7-9,13-15,25-27,31-33,37-39,43-45,55-60,64-66,70-72H,4-6,10-12,16-24,28-30,34-36,40-42,46-54H2,1-3H3/b13-7+,14-8+,15-9+,31-25+,32-26+,33-27+,43-37+,44-38+,45-39+/t55-,56-,57-,58?,59?,60?,83?/m0/s1
InChIKeyPWFZBCAUIKTCFU-AYOMDRSESA-N
MW1197.49 g/mol
LogP14.03
Rot. Bonds57

About [(2S)-3-bis[(2S)-3-[(9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoyl]oxy-2-hydroxypropoxy]phosphoryloxy-2-hydroxypropyl] (9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate

[(2S)-3-bis[(2S)-3-[(9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoyl]oxy-2-hydroxypropoxy]phosphoryloxy-2-hydroxypropyl] (9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate (PubChem CID 87557336) has the molecular formula C63H105O19P and a molecular weight of 1197.49 g/mol. Its IUPAC name is [(2S)-3-bis[(2S)-3-[(9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoyl]oxy-2-hydroxypropoxy]phosphoryloxy-2-hydroxypropyl] (9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate.

Molecular Properties

Compound Name[(2S)-3-bis[(2S)-3-[(9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoyl]oxy-2-hydroxypropoxy]phosphoryloxy-2-hydroxypropyl] (9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate
PubChem CID87557336
Molecular FormulaC63H105O19P
Molecular Weight1197.49 g/mol
Exact Mass1196.70
IUPAC Name[(2S)-3-bis[(2S)-3-[(9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoyl]oxy-2-hydroxypropoxy]phosphoryloxy-2-hydroxypropyl] (9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate
SMILESCCC(/C=C/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](O)COP(=O)(OC[C@@H](O)COC(=O)CCCCCCC/C=C/C/C=C/C=C/C(CC)OO)OC[C@@H](O)COC(=O)CCCCCCC/C=C/C/C=C/C=C/C(CC)OO)OO
InChIInChI=1S/C63H105O19P/c1-4-58(80-70)43-37-31-25-19-13-7-10-16-22-28-34-40-46-61(67)74-49-55(64)52-77-83(73,78-53-56(65)50-75-62(68)47-41-35-29-23-17-11-8-14-20-26-32-38-44-59(5-2)81-71)79-54-57(66)51-76-63(69)48-42-36-30-24-18-12-9-15-21-27-33-39-45-60(6-3)82-72/h7-9,13-15,25-27,31-33,37-39,43-45,55-60,64-66,70-72H,4-6,10-12,16-24,28-30,34-36,40-42,46-54H2,1-3H3/b13-7+,14-8+,15-9+,31-25+,32-26+,33-27+,43-37+,44-38+,45-39+/t55-,56-,57-,58?,59?,60?,83?/m0/s1
InChIKeyPWFZBCAUIKTCFU-AYOMDRSESA-N
XLogP14.03
TPSA272.73 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds57
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001197.49
LogP ≤ 514.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(2S)-3-bis[(2S)-3-[(9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoyl]oxy-2-hydroxypropoxy]phosphoryloxy-2-hydroxypropyl] (9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate with MolForge

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Related Compounds

(2-hydroxy-3-phosphonooxypropyl) (10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate
CID 11328797
[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] docosanoate
CID 157004876
[(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
CID 157002842
[(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
CID 157003837
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
CID 157003312
[(2S)-2-hydroxy-3-tridecanoyloxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
CID 157002943
[(2R)-3-heptadecanoyloxy-2-hydroxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
CID 157003728
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 157003496
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
CID 165252014
(2-hydroxy-3-phosphonooxypropyl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
CID 138191496
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate
CID 165283233
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-icosanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate
CID 165184748

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-bis[(2S)-3-[(9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoyl]oxy-2-hydroxypropoxy]phosphoryloxy-2-hydroxypropyl] (9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate?
The IUPAC name of [(2S)-3-bis[(2S)-3-[(9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoyl]oxy-2-hydroxypropoxy]phosphoryloxy-2-hydroxypropyl] (9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate (CID 87557336) is [(2S)-3-bis[(2S)-3-[(9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoyl]oxy-2-hydroxypropoxy]phosphoryloxy-2-hydroxypropyl] (9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate.
What is the SMILES notation for [(2S)-3-bis[(2S)-3-[(9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoyl]oxy-2-hydroxypropoxy]phosphoryloxy-2-hydroxypropyl] (9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate?
The canonical SMILES for [(2S)-3-bis[(2S)-3-[(9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoyl]oxy-2-hydroxypropoxy]phosphoryloxy-2-hydroxypropyl] (9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate is CCC(/C=C/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](O)COP(=O)(OC[C@@H](O)COC(=O)CCCCCCC/C=C/C/C=C/C=C/C(CC)OO)OC[C@@H](O)COC(=O)CCCCCCC/C=C/C/C=C/C=C/C(CC)OO)OO.
What is the InChIKey of [(2S)-3-bis[(2S)-3-[(9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoyl]oxy-2-hydroxypropoxy]phosphoryloxy-2-hydroxypropyl] (9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate?
The InChIKey is PWFZBCAUIKTCFU-AYOMDRSESA-N. The full InChI is InChI=1S/C63H105O19P/c1-4-58(80-70)43-37-31-25-19-13-7-10-16-22-28-34-40-46-61(67)74-49-55(64)52-77-83(73,78-53-56(65)50-75-62(68)47-41-35-29-23-17-11-8-14-20-26-32-38-44-59(5-2)81-71)79-54-57(66)51-76-63(69)48-42-36-30-24-18-12-9-15-21-27-33-39-45-60(6-3)82-72/h7-9,13-15,25-27,31-33,37-39,43-45,55-60,64-66,70-72H,4-6,10-12,16-24,28-30,34-36,40-42,46-54H2,1-3H3/b13-7+,14-8+,15-9+,31-25+,32-26+,33-27+,43-37+,44-38+,45-39+/t55-,56-,57-,58?,59?,60?,83?/m0/s1.
What are the key properties of [(2S)-3-bis[(2S)-3-[(9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoyl]oxy-2-hydroxypropoxy]phosphoryloxy-2-hydroxypropyl] (9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate?
[(2S)-3-bis[(2S)-3-[(9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoyl]oxy-2-hydroxypropoxy]phosphoryloxy-2-hydroxypropyl] (9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate has a molecular weight of 1197.49 g/mol, XLogP of 14.03, 57 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-bis[(2S)-3-[(9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoyl]oxy-2-hydroxypropoxy]phosphoryloxy-2-hydroxypropyl] (9E,12E,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate is sourced from PubChem (CID 87557336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).