[(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34-octaenyl] dihydrogen phosphate

C60H107O4P — CID 156595820

IUPAC[(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34-octaenyl] dihydrogen phosphate
SMILESC/C(=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC[C@H](C)CCOP(=O)(O)O)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C
InChIInChI=1S/C60H107O4P/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-64-65(61,62)63/h31,33,35,37,39,41,43,45,49-51,60H,14-30,32,34,36,38,40,42,44,46-48H2,1-13H3,(H2,61,62,63)/b52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t50-,51-,60-/m0/s1
InChIKeyXTTHNPQIJYVHIB-WHVVPYAWSA-N
MW923.49 g/mol
LogP20.37
Rot. Bonds40

About [(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34-octaenyl] dihydrogen phosphate

[(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34-octaenyl] dihydrogen phosphate (PubChem CID 156595820) has the molecular formula C60H107O4P and a molecular weight of 923.49 g/mol. Its IUPAC name is [(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34-octaenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34-octaenyl] dihydrogen phosphate
PubChem CID156595820
Molecular FormulaC60H107O4P
Molecular Weight923.49 g/mol
Exact Mass922.79
IUPAC Name[(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34-octaenyl] dihydrogen phosphate
SMILESC/C(=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC[C@H](C)CCOP(=O)(O)O)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C
InChIInChI=1S/C60H107O4P/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-64-65(61,62)63/h31,33,35,37,39,41,43,45,49-51,60H,14-30,32,34,36,38,40,42,44,46-48H2,1-13H3,(H2,61,62,63)/b52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t50-,51-,60-/m0/s1
InChIKeyXTTHNPQIJYVHIB-WHVVPYAWSA-N
XLogP20.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.49
LogP ≤ 520.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34-octaenyl] dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34-octaenyl] dihydrogen phosphate?
The IUPAC name of [(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34-octaenyl] dihydrogen phosphate (CID 156595820) is [(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34-octaenyl] dihydrogen phosphate.
What is the SMILES notation for [(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34-octaenyl] dihydrogen phosphate?
The canonical SMILES for [(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34-octaenyl] dihydrogen phosphate is C/C(=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC[C@H](C)CCOP(=O)(O)O)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C.
What is the InChIKey of [(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34-octaenyl] dihydrogen phosphate?
The InChIKey is XTTHNPQIJYVHIB-WHVVPYAWSA-N. The full InChI is InChI=1S/C60H107O4P/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-64-65(61,62)63/h31,33,35,37,39,41,43,45,49-51,60H,14-30,32,34,36,38,40,42,44,46-48H2,1-13H3,(H2,61,62,63)/b52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t50-,51-,60-/m0/s1.
What are the key properties of [(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34-octaenyl] dihydrogen phosphate?
[(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34-octaenyl] dihydrogen phosphate has a molecular weight of 923.49 g/mol, XLogP of 20.37, 40 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34-octaenyl] dihydrogen phosphate is sourced from PubChem (CID 156595820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).