[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-octyldopentaconta-23,33-dienoate

C66H126O8 — CID 57121206

IUPAC[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-octyldopentaconta-23,33-dienoate
SMILESCCCCCCCCCCCCCCCCCCC=CCCCCCCCCC=CCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(=O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C66H126O8/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-53-55-57-60(67)59(56-54-52-10-8-6-4-2)65(71)73-58-61-62(68)63(69)64(70)66(72)74-61/h24-25,34-35,59-64,66-70,72H,3-23,26-33,36-58H2,1-2H3/t59-,60-,61+,62-,63+,64-,66-/m1/s1
InChIKeyBVARSKHQNMUXIB-WELGITLXSA-N
MW1047.73 g/mol
LogP18.35
Rot. Bonds57

About [(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-octyldopentaconta-23,33-dienoate

[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-octyldopentaconta-23,33-dienoate (PubChem CID 57121206) has the molecular formula C66H126O8 and a molecular weight of 1047.73 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-octyldopentaconta-23,33-dienoate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-octyldopentaconta-23,33-dienoate
PubChem CID57121206
Molecular FormulaC66H126O8
Molecular Weight1047.73 g/mol
Exact Mass1046.95
IUPAC Name[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-octyldopentaconta-23,33-dienoate
SMILESCCCCCCCCCCCCCCCCCCC=CCCCCCCCCC=CCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(=O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C66H126O8/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-53-55-57-60(67)59(56-54-52-10-8-6-4-2)65(71)73-58-61-62(68)63(69)64(70)66(72)74-61/h24-25,34-35,59-64,66-70,72H,3-23,26-33,36-58H2,1-2H3/t59-,60-,61+,62-,63+,64-,66-/m1/s1
InChIKeyBVARSKHQNMUXIB-WELGITLXSA-N
XLogP18.35
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds57
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.73
LogP ≤ 518.35
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-octyldopentaconta-23,33-dienoate?
The IUPAC name of [(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-octyldopentaconta-23,33-dienoate (CID 57121206) is [(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-octyldopentaconta-23,33-dienoate.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-octyldopentaconta-23,33-dienoate?
The canonical SMILES for [(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-octyldopentaconta-23,33-dienoate is CCCCCCCCCCCCCCCCCCC=CCCCCCCCCC=CCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(=O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-octyldopentaconta-23,33-dienoate?
The InChIKey is BVARSKHQNMUXIB-WELGITLXSA-N. The full InChI is InChI=1S/C66H126O8/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-53-55-57-60(67)59(56-54-52-10-8-6-4-2)65(71)73-58-61-62(68)63(69)64(70)66(72)74-61/h24-25,34-35,59-64,66-70,72H,3-23,26-33,36-58H2,1-2H3/t59-,60-,61+,62-,63+,64-,66-/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-octyldopentaconta-23,33-dienoate?
[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-octyldopentaconta-23,33-dienoate has a molecular weight of 1047.73 g/mol, XLogP of 18.35, 57 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-octyldopentaconta-23,33-dienoate is sourced from PubChem (CID 57121206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).