(2S,4S,5R)-2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluorononacos-3-en-7,9,11,13,15,17,19,21,23,25,27-undecaynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C51H55FO8 — CID 170682645

IUPAC(2S,4S,5R)-2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluorononacos-3-en-7,9,11,13,15,17,19,21,23,25,27-undecaynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CCC/C(F)=C\[C@@H](CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C51H55FO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-44(52)40-43(42-59-51-50(58)49(57)48(56)46(41-53)60-51)47(55)45(54)39-37-35-33-31-29-16-14-12-10-8-6-4-2/h40,43,45-51,53-58H,4,6,8,10,12,14,16,29,31,33,35-39,41-42H2,1-2H3/b44-40+/t43-,45+,46?,47-,48-,49-,50?,51-/m0/s1
InChIKeyNBKJPWQKDUSVIY-WVKRFVCRSA-N
MW814.99 g/mol
LogP3.92
Rot. Bonds22

About (2S,4S,5R)-2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluorononacos-3-en-7,9,11,13,15,17,19,21,23,25,27-undecaynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,4S,5R)-2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluorononacos-3-en-7,9,11,13,15,17,19,21,23,25,27-undecaynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 170682645) has the molecular formula C51H55FO8 and a molecular weight of 814.99 g/mol. Its IUPAC name is (2S,4S,5R)-2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluorononacos-3-en-7,9,11,13,15,17,19,21,23,25,27-undecaynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,4S,5R)-2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluorononacos-3-en-7,9,11,13,15,17,19,21,23,25,27-undecaynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID170682645
Molecular FormulaC51H55FO8
Molecular Weight814.99 g/mol
Exact Mass814.39
IUPAC Name(2S,4S,5R)-2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluorononacos-3-en-7,9,11,13,15,17,19,21,23,25,27-undecaynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CCC/C(F)=C\[C@@H](CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C51H55FO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-44(52)40-43(42-59-51-50(58)49(57)48(56)46(41-53)60-51)47(55)45(54)39-37-35-33-31-29-16-14-12-10-8-6-4-2/h40,43,45-51,53-58H,4,6,8,10,12,14,16,29,31,33,35-39,41-42H2,1-2H3/b44-40+/t43-,45+,46?,47-,48-,49-,50?,51-/m0/s1
InChIKeyNBKJPWQKDUSVIY-WVKRFVCRSA-N
XLogP3.92
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.99
LogP ≤ 53.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,4S,5R)-2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluorononacos-3-en-7,9,11,13,15,17,19,21,23,25,27-undecaynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

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CID 10722798
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(6S,10S,14R,23R)-2,6,10,14,19,23,27,31-octamethyldotriacont-30-en-2-yl]oxyoxane-3,4,5-triol
CID 446841
(2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(6E,10R,11S,14R,15R,18E)-10,14,15-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,18,22-tetraen-11-yl]oxyoxane-3,4,5-triol
CID 162997785
2-[(2S,3S,4R)-2-[(E)-12-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 164916161
2-[(3E,17E)-4,17-difluoro-2-(1-hydroxyhexadecyl)nonadeca-3,17-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 164916166
2-[2-[(E)-2-fluoro-12-(oxan-4-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 164916176
2-[2-[(E)-2-fluoro-12-(oxetan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 164916203
2-(hydroxymethyl)-6-[(3E,15E,17E)-4,18,19-trifluoro-2-(1-hydroxyhexadecyl)icosa-3,15,17,19-tetraenoxy]oxane-3,4,5-triol
CID 164916217
2-[(2S,3S,4R)-2-[(E)-12-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 164916231
2-[2-[(E)-2-fluoro-12-(3-methyl-1-prop-2-enylcyclohexyl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 164916295
2-[(2S,3S,4R)-2-[(E)-12-cyclopropyl-2-fluorododec-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 164916404
2-[2-[(E)-2-fluoro-12-(oxolan-3-yl)dodec-1-enyl]-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 164916553

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluorononacos-3-en-7,9,11,13,15,17,19,21,23,25,27-undecaynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,4S,5R)-2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluorononacos-3-en-7,9,11,13,15,17,19,21,23,25,27-undecaynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 170682645) is (2S,4S,5R)-2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluorononacos-3-en-7,9,11,13,15,17,19,21,23,25,27-undecaynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,4S,5R)-2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluorononacos-3-en-7,9,11,13,15,17,19,21,23,25,27-undecaynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,4S,5R)-2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluorononacos-3-en-7,9,11,13,15,17,19,21,23,25,27-undecaynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CCC/C(F)=C\[C@@H](CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.
What is the InChIKey of (2S,4S,5R)-2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluorononacos-3-en-7,9,11,13,15,17,19,21,23,25,27-undecaynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NBKJPWQKDUSVIY-WVKRFVCRSA-N. The full InChI is InChI=1S/C51H55FO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-44(52)40-43(42-59-51-50(58)49(57)48(56)46(41-53)60-51)47(55)45(54)39-37-35-33-31-29-16-14-12-10-8-6-4-2/h40,43,45-51,53-58H,4,6,8,10,12,14,16,29,31,33,35-39,41-42H2,1-2H3/b44-40+/t43-,45+,46?,47-,48-,49-,50?,51-/m0/s1.
What are the key properties of (2S,4S,5R)-2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluorononacos-3-en-7,9,11,13,15,17,19,21,23,25,27-undecaynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,4S,5R)-2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluorononacos-3-en-7,9,11,13,15,17,19,21,23,25,27-undecaynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 814.99 g/mol, XLogP of 3.92, 22 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluorononacos-3-en-7,9,11,13,15,17,19,21,23,25,27-undecaynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 170682645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).