[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate

C48H86O13 — CID 172866833

IUPAC[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(COC(=O)CCCCCCC/C=C\CCCCCCCC)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C48H86O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(50)57-36-39-42(52)44(54)45(55)47(59-39)61-48(46(56)43(53)38(35-49)60-48)37-58-41(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39,42-47,49,52-56H,3-16,21-37H2,1-2H3/b19-17-,20-18-/t38-,39-,42-,43-,44+,45-,46+,47-,48+/m1/s1
InChIKeyWOZCEJVZBMWLBH-FSAWCSQFSA-N
MW871.20 g/mol
LogP7.78
Rot. Bonds37

About [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate

[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate (PubChem CID 172866833) has the molecular formula C48H86O13 and a molecular weight of 871.20 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate
PubChem CID172866833
Molecular FormulaC48H86O13
Molecular Weight871.20 g/mol
Exact Mass870.61
IUPAC Name[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(COC(=O)CCCCCCC/C=C\CCCCCCCC)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C48H86O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(50)57-36-39-42(52)44(54)45(55)47(59-39)61-48(46(56)43(53)38(35-49)60-48)37-58-41(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39,42-47,49,52-56H,3-16,21-37H2,1-2H3/b19-17-,20-18-/t38-,39-,42-,43-,44+,45-,46+,47-,48+/m1/s1
InChIKeyWOZCEJVZBMWLBH-FSAWCSQFSA-N
XLogP7.78
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds37
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500871.20
LogP ≤ 57.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate with MolForge

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Related Compounds

[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate
CID 67587968
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 23651388
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl heptadecanoate
CID 54027097
[(3S,4S,6R)-6-[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octanoate
CID 71751287
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 66602879
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl hexadecanoate
CID 125029371
[3,4-dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl octanoate
CID 23644334
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[(Z)-hexadec-8-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-hexadec-8-enoate
CID 102447303
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(pentanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl pentanoate
CID 177403994
[(2S,3S,4R,5R)-3-docosanoyloxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl docosanoate
CID 123900356
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxolan-2-yl]methyl octanoate
CID 66838111
[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyoxolan-2-yl]methyl nonanoate
CID 20836624

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate (CID 172866833) is [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(COC(=O)CCCCCCC/C=C\CCCCCCCC)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate?
The InChIKey is WOZCEJVZBMWLBH-FSAWCSQFSA-N. The full InChI is InChI=1S/C48H86O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(50)57-36-39-42(52)44(54)45(55)47(59-39)61-48(46(56)43(53)38(35-49)60-48)37-58-41(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39,42-47,49,52-56H,3-16,21-37H2,1-2H3/b19-17-,20-18-/t38-,39-,42-,43-,44+,45-,46+,47-,48+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate?
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate has a molecular weight of 871.20 g/mol, XLogP of 7.78, 37 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate is sourced from PubChem (CID 172866833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).