2-[4-[2-[(1R,2R,3R,5S)-5-hydroxy-2-[(3S)-4-[3-(methoxymethyl)phenyl]-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]butanoyloxy]ethyl nonanoate

C44H70O10S — CID 91283524

IUPAC2-[4-[2-[(1R,2R,3R,5S)-5-hydroxy-2-[(3S)-4-[3-(methoxymethyl)phenyl]-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]butanoyloxy]ethyl nonanoate
SMILESCCCCCCCCC(=O)OCCOC(=O)CCCSCC[C@@H]1[C@@H](C=C[C@H](Cc2cccc(COC)c2)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1O
InChIInChI=1S/C44H70O10S/c1-3-4-5-6-7-8-17-41(46)49-26-27-50-42(47)18-14-28-55-29-23-37-38(40(32-39(37)45)54-44-20-10-12-25-52-44)22-21-36(53-43-19-9-11-24-51-43)31-34-15-13-16-35(30-34)33-48-2/h13,15-16,21-22,30,36-40,43-45H,3-12,14,17-20,23-29,31-33H2,1-2H3/t36-,37-,38-,39+,40-,43?,44?/m1/s1
InChIKeyIQQDSOIFBLBBKM-QNALNBSLSA-N
MW791.10 g/mol
LogP8.49
Rot. Bonds27

About 2-[4-[2-[(1R,2R,3R,5S)-5-hydroxy-2-[(3S)-4-[3-(methoxymethyl)phenyl]-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]butanoyloxy]ethyl nonanoate

2-[4-[2-[(1R,2R,3R,5S)-5-hydroxy-2-[(3S)-4-[3-(methoxymethyl)phenyl]-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]butanoyloxy]ethyl nonanoate (PubChem CID 91283524) has the molecular formula C44H70O10S and a molecular weight of 791.10 g/mol. Its IUPAC name is 2-[4-[2-[(1R,2R,3R,5S)-5-hydroxy-2-[(3S)-4-[3-(methoxymethyl)phenyl]-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]butanoyloxy]ethyl nonanoate.

Molecular Properties

Compound Name2-[4-[2-[(1R,2R,3R,5S)-5-hydroxy-2-[(3S)-4-[3-(methoxymethyl)phenyl]-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]butanoyloxy]ethyl nonanoate
PubChem CID91283524
Molecular FormulaC44H70O10S
Molecular Weight791.10 g/mol
Exact Mass790.47
IUPAC Name2-[4-[2-[(1R,2R,3R,5S)-5-hydroxy-2-[(3S)-4-[3-(methoxymethyl)phenyl]-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]butanoyloxy]ethyl nonanoate
SMILESCCCCCCCCC(=O)OCCOC(=O)CCCSCC[C@@H]1[C@@H](C=C[C@H](Cc2cccc(COC)c2)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1O
InChIInChI=1S/C44H70O10S/c1-3-4-5-6-7-8-17-41(46)49-26-27-50-42(47)18-14-28-55-29-23-37-38(40(32-39(37)45)54-44-20-10-12-25-52-44)22-21-36(53-43-19-9-11-24-51-43)31-34-15-13-16-35(30-34)33-48-2/h13,15-16,21-22,30,36-40,43-45H,3-12,14,17-20,23-29,31-33H2,1-2H3/t36-,37-,38-,39+,40-,43?,44?/m1/s1
InChIKeyIQQDSOIFBLBBKM-QNALNBSLSA-N
XLogP8.49
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.10
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[(1R,2R,3R,5S)-5-hydroxy-2-[(3S)-4-[3-(methoxymethyl)phenyl]-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]butanoyloxy]ethyl nonanoate with MolForge

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Related Compounds

2-[4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl tridecanoate
CID 91423212
2-[4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl heptanoate
CID 68981850
2-hexoxyethyl 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
CID 69292429
2-hexoxyethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
CID 69292428
(1S,2R,3R,4R)-2-heptyl-3-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-4-tritiophosphanyloxycyclopentan-1-ol
CID 59075789
ethyl 4-[2-[3-hydroxy-2-[3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
CID 74047102
ethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
CID 68979814
2-[5-hydroxy-2-[6-methoxy-3-(oxan-2-yloxy)hex-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde
CID 173451889
2-hexoxyethyl 4-[2-[(1R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enylidene]-5-oxocyclopentyl]ethylsulfanyl]butanoate
CID 148803458
methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate
CID 57303379
propyl 7-[(1R,2S,3R,5S)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 68928276
[2-(dipentylamino)-2-oxoethyl] 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
CID 10122078

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(1R,2R,3R,5S)-5-hydroxy-2-[(3S)-4-[3-(methoxymethyl)phenyl]-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]butanoyloxy]ethyl nonanoate?
The IUPAC name of 2-[4-[2-[(1R,2R,3R,5S)-5-hydroxy-2-[(3S)-4-[3-(methoxymethyl)phenyl]-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]butanoyloxy]ethyl nonanoate (CID 91283524) is 2-[4-[2-[(1R,2R,3R,5S)-5-hydroxy-2-[(3S)-4-[3-(methoxymethyl)phenyl]-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]butanoyloxy]ethyl nonanoate.
What is the SMILES notation for 2-[4-[2-[(1R,2R,3R,5S)-5-hydroxy-2-[(3S)-4-[3-(methoxymethyl)phenyl]-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]butanoyloxy]ethyl nonanoate?
The canonical SMILES for 2-[4-[2-[(1R,2R,3R,5S)-5-hydroxy-2-[(3S)-4-[3-(methoxymethyl)phenyl]-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]butanoyloxy]ethyl nonanoate is CCCCCCCCC(=O)OCCOC(=O)CCCSCC[C@@H]1[C@@H](C=C[C@H](Cc2cccc(COC)c2)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1O.
What is the InChIKey of 2-[4-[2-[(1R,2R,3R,5S)-5-hydroxy-2-[(3S)-4-[3-(methoxymethyl)phenyl]-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]butanoyloxy]ethyl nonanoate?
The InChIKey is IQQDSOIFBLBBKM-QNALNBSLSA-N. The full InChI is InChI=1S/C44H70O10S/c1-3-4-5-6-7-8-17-41(46)49-26-27-50-42(47)18-14-28-55-29-23-37-38(40(32-39(37)45)54-44-20-10-12-25-52-44)22-21-36(53-43-19-9-11-24-51-43)31-34-15-13-16-35(30-34)33-48-2/h13,15-16,21-22,30,36-40,43-45H,3-12,14,17-20,23-29,31-33H2,1-2H3/t36-,37-,38-,39+,40-,43?,44?/m1/s1.
What are the key properties of 2-[4-[2-[(1R,2R,3R,5S)-5-hydroxy-2-[(3S)-4-[3-(methoxymethyl)phenyl]-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]butanoyloxy]ethyl nonanoate?
2-[4-[2-[(1R,2R,3R,5S)-5-hydroxy-2-[(3S)-4-[3-(methoxymethyl)phenyl]-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]butanoyloxy]ethyl nonanoate has a molecular weight of 791.10 g/mol, XLogP of 8.49, 27 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(1R,2R,3R,5S)-5-hydroxy-2-[(3S)-4-[3-(methoxymethyl)phenyl]-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]butanoyloxy]ethyl nonanoate is sourced from PubChem (CID 91283524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).