(5S)-3-[(E,15S)-15-hydroxy-15-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one

C41H64O5S — CID 10078171

IUPAC(5S)-3-[(E,15S)-15-hydroxy-15-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESCCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H]([C@@H](O)CCC#C/C=C/CCCCCCCCC2(Sc3ccccc3)C[C@H](C)OC2=O)O1
InChIInChI=1S/C41H64O5S/c1-3-4-5-6-7-14-17-23-28-36(42)38-30-31-39(46-38)37(43)29-24-18-15-12-10-8-9-11-13-16-19-25-32-41(33-34(2)45-40(41)44)47-35-26-21-20-22-27-35/h10,12,20-22,26-27,34,36-39,42-43H,3-9,11,13-14,16-17,19,23-25,28-33H2,1-2H3/b12-10+/t34-,36+,37-,38+,39-,41?/m0/s1
InChIKeyCWUDSJBNCZVZJN-MWECJEAGSA-N
MW669.03 g/mol
LogP10.11
Rot. Bonds24

About (5S)-3-[(E,15S)-15-hydroxy-15-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one

(5S)-3-[(E,15S)-15-hydroxy-15-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one (PubChem CID 10078171) has the molecular formula C41H64O5S and a molecular weight of 669.03 g/mol. Its IUPAC name is (5S)-3-[(E,15S)-15-hydroxy-15-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(5S)-3-[(E,15S)-15-hydroxy-15-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
PubChem CID10078171
Molecular FormulaC41H64O5S
Molecular Weight669.03 g/mol
Exact Mass668.45
IUPAC Name(5S)-3-[(E,15S)-15-hydroxy-15-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESCCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H]([C@@H](O)CCC#C/C=C/CCCCCCCCC2(Sc3ccccc3)C[C@H](C)OC2=O)O1
InChIInChI=1S/C41H64O5S/c1-3-4-5-6-7-14-17-23-28-36(42)38-30-31-39(46-38)37(43)29-24-18-15-12-10-8-9-11-13-16-19-25-32-41(33-34(2)45-40(41)44)47-35-26-21-20-22-27-35/h10,12,20-22,26-27,34,36-39,42-43H,3-9,11,13-14,16-17,19,23-25,28-33H2,1-2H3/b12-10+/t34-,36+,37-,38+,39-,41?/m0/s1
InChIKeyCWUDSJBNCZVZJN-MWECJEAGSA-N
XLogP10.11
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.03
LogP ≤ 510.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S)-3-[(E,15S)-15-hydroxy-15-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(E,1S)-1-hydroxy-13-[(3R,5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate
CID 5459222
1-[5-[5-[(E)-1-hydroxy-13-(5-methyl-2-oxo-3-phenylsulfanyl-tetrahydrofuran-3-yl)tridec-5-en-3-ynyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]undecyl acetate
CID 6381170
trans-(2S,4S)-2-[(2S,13S)-13-hydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-2-methyltrideca-8,10-diynyl]-4-methyl-2-phenylsulfanylcyclopentan-1-one
CID 134901233
(3R,5S)-3-[(18R,19R)-19-(methoxymethoxy)-18-(oxan-2-yloxy)tritriacont-9-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 134977546
(5S)-3-[(E,13R)-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridec-4-en-6,11-diynyl]-3-phenylsulfanyl-5-(trifluoromethyl)oxolan-2-one
CID 71560531
(5S)-3-[(13R)-13-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-13-hydroxytridecyl]-3-phenylsulfanyl-5-(trifluoromethyl)oxolan-2-one
CID 71560532
(3R,4R,5R)-4-[(1S)-1,2-dihydroxyethyl]-3-methyl-3-phenylsulfanyl-5-tridecyloxolan-2-one
CID 10527574
methyl (2R)-2-hydroxy-2-[(2S,3S,4R)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10597599
methyl (2R)-2-hydroxy-2-[(2S,3S,4S)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10835308
[(1R)-1-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-hydroxy-13-[(3R,5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate
CID 374287
1-[5-[5-[1-Hydroxy-13-(5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl)tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl acetate
CID 495375
(5S)-3-[(E,13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridec-7-en-9-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 9986949

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(E,15S)-15-hydroxy-15-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (5S)-3-[(E,15S)-15-hydroxy-15-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one (CID 10078171) is (5S)-3-[(E,15S)-15-hydroxy-15-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (5S)-3-[(E,15S)-15-hydroxy-15-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (5S)-3-[(E,15S)-15-hydroxy-15-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one is CCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H]([C@@H](O)CCC#C/C=C/CCCCCCCCC2(Sc3ccccc3)C[C@H](C)OC2=O)O1.
What is the InChIKey of (5S)-3-[(E,15S)-15-hydroxy-15-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The InChIKey is CWUDSJBNCZVZJN-MWECJEAGSA-N. The full InChI is InChI=1S/C41H64O5S/c1-3-4-5-6-7-14-17-23-28-36(42)38-30-31-39(46-38)37(43)29-24-18-15-12-10-8-9-11-13-16-19-25-32-41(33-34(2)45-40(41)44)47-35-26-21-20-22-27-35/h10,12,20-22,26-27,34,36-39,42-43H,3-9,11,13-14,16-17,19,23-25,28-33H2,1-2H3/b12-10+/t34-,36+,37-,38+,39-,41?/m0/s1.
What are the key properties of (5S)-3-[(E,15S)-15-hydroxy-15-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
(5S)-3-[(E,15S)-15-hydroxy-15-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one has a molecular weight of 669.03 g/mol, XLogP of 10.11, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(E,15S)-15-hydroxy-15-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadec-9-en-11-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 10078171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).