[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R,20Z,35Z)-3-hydroxy-2-tetracosylhexapentaconta-20,35-dienoate

C86H166O8 — CID 86289371

IUPAC[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R,20Z,35Z)-3-hydroxy-2-tetracosylhexapentaconta-20,35-dienoate
SMILESCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C86H166O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-57-59-61-63-65-67-69-71-73-75-77-80(87)79(85(91)93-78-81-82(88)83(89)84(90)86(92)94-81)76-74-72-70-68-66-64-62-60-58-56-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,49-50,79-84,86-90,92H,3-33,36-48,51-78H2,1-2H3/b35-34-,50-49-/t79-,80-,81-,82-,83+,84-,86?/m1/s1
InChIKeyUZBLVFFCIZOXHU-AUSPVBCUSA-N
MW1328.27 g/mol
LogP26.16
Rot. Bonds77

About [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R,20Z,35Z)-3-hydroxy-2-tetracosylhexapentaconta-20,35-dienoate

[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R,20Z,35Z)-3-hydroxy-2-tetracosylhexapentaconta-20,35-dienoate (PubChem CID 86289371) has the molecular formula C86H166O8 and a molecular weight of 1328.27 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R,20Z,35Z)-3-hydroxy-2-tetracosylhexapentaconta-20,35-dienoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R,20Z,35Z)-3-hydroxy-2-tetracosylhexapentaconta-20,35-dienoate
PubChem CID86289371
Molecular FormulaC86H166O8
Molecular Weight1328.27 g/mol
Exact Mass1327.26
IUPAC Name[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R,20Z,35Z)-3-hydroxy-2-tetracosylhexapentaconta-20,35-dienoate
SMILESCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C86H166O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-57-59-61-63-65-67-69-71-73-75-77-80(87)79(85(91)93-78-81-82(88)83(89)84(90)86(92)94-81)76-74-72-70-68-66-64-62-60-58-56-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,49-50,79-84,86-90,92H,3-33,36-48,51-78H2,1-2H3/b35-34-,50-49-/t79-,80-,81-,82-,83+,84-,86?/m1/s1
InChIKeyUZBLVFFCIZOXHU-AUSPVBCUSA-N
XLogP26.16
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds77
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001328.27
LogP ≤ 526.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R,20Z,35Z)-3-hydroxy-2-tetracosylhexapentaconta-20,35-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R,20Z,35Z)-3-hydroxy-2-tetracosylhexapentaconta-20,35-dienoate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R,20Z,35Z)-3-hydroxy-2-tetracosylhexapentaconta-20,35-dienoate (CID 86289371) is [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R,20Z,35Z)-3-hydroxy-2-tetracosylhexapentaconta-20,35-dienoate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R,20Z,35Z)-3-hydroxy-2-tetracosylhexapentaconta-20,35-dienoate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R,20Z,35Z)-3-hydroxy-2-tetracosylhexapentaconta-20,35-dienoate is CCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R,20Z,35Z)-3-hydroxy-2-tetracosylhexapentaconta-20,35-dienoate?
The InChIKey is UZBLVFFCIZOXHU-AUSPVBCUSA-N. The full InChI is InChI=1S/C86H166O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-57-59-61-63-65-67-69-71-73-75-77-80(87)79(85(91)93-78-81-82(88)83(89)84(90)86(92)94-81)76-74-72-70-68-66-64-62-60-58-56-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,49-50,79-84,86-90,92H,3-33,36-48,51-78H2,1-2H3/b35-34-,50-49-/t79-,80-,81-,82-,83+,84-,86?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R,20Z,35Z)-3-hydroxy-2-tetracosylhexapentaconta-20,35-dienoate?
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R,20Z,35Z)-3-hydroxy-2-tetracosylhexapentaconta-20,35-dienoate has a molecular weight of 1328.27 g/mol, XLogP of 26.16, 77 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R,20Z,35Z)-3-hydroxy-2-tetracosylhexapentaconta-20,35-dienoate is sourced from PubChem (CID 86289371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).