[(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate;ethane;(2S)-4-[(2R)-8-(18F)fluoro-2,13-dihydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one

C85H151FO18S — CID 161295118

IUPAC[(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate;ethane;(2S)-4-[(2R)-8-(18F)fluoro-2,13-dihydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
SMILESCC.CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H](C(O)CCCCC([18F])CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1.CCCCCCCCCCCC[C@H](OCOC)[C@@H]1CC[C@@H](C(CCCCC(CCCCC[C@H](CC2=C[C@H](C)OC2=O)OCOC)OS(=O)(=O)c2ccc(C)cc2)OCOC)O1
InChIInChI=1S/C48H82O12S.C35H63FO6.C2H6/c1-7-8-9-10-11-12-13-14-15-19-25-44(56-36-53-5)46-31-32-47(59-46)45(57-37-54-6)26-21-20-23-41(60-61(50,51)43-29-27-38(2)28-30-43)22-17-16-18-24-42(55-35-52-4)34-40-33-39(3)58-48(40)49;1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40;1-2/h27-30,33,39,41-42,44-47H,7-26,31-32,34-37H2,1-6H3;25,27,29-34,37-39H,3-24,26H2,1-2H3;1-2H3/t39-,41?,42+,44-,45?,46-,47-;27-,29?,30+,31-,32?,33-,34-;/m00./s1/i;36-1;
InChIKeyVGWICBFHXFPKMD-BDXOZPKLSA-N
MW1511.19 g/mol
LogP19.73
Rot. Bonds64

About [(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate;ethane;(2S)-4-[(2R)-8-(18F)fluoro-2,13-dihydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one

[(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate;ethane;(2S)-4-[(2R)-8-(18F)fluoro-2,13-dihydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one (PubChem CID 161295118) has the molecular formula C85H151FO18S and a molecular weight of 1511.19 g/mol. Its IUPAC name is [(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate;ethane;(2S)-4-[(2R)-8-(18F)fluoro-2,13-dihydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name[(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate;ethane;(2S)-4-[(2R)-8-(18F)fluoro-2,13-dihydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
PubChem CID161295118
Molecular FormulaC85H151FO18S
Molecular Weight1511.19 g/mol
Exact Mass1510.06
IUPAC Name[(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate;ethane;(2S)-4-[(2R)-8-(18F)fluoro-2,13-dihydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
SMILESCC.CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H](C(O)CCCCC([18F])CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1.CCCCCCCCCCCC[C@H](OCOC)[C@@H]1CC[C@@H](C(CCCCC(CCCCC[C@H](CC2=C[C@H](C)OC2=O)OCOC)OS(=O)(=O)c2ccc(C)cc2)OCOC)O1
InChIInChI=1S/C48H82O12S.C35H63FO6.C2H6/c1-7-8-9-10-11-12-13-14-15-19-25-44(56-36-53-5)46-31-32-47(59-46)45(57-37-54-6)26-21-20-23-41(60-61(50,51)43-29-27-38(2)28-30-43)22-17-16-18-24-42(55-35-52-4)34-40-33-39(3)58-48(40)49;1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40;1-2/h27-30,33,39,41-42,44-47H,7-26,31-32,34-37H2,1-6H3;25,27,29-34,37-39H,3-24,26H2,1-2H3;1-2H3/t39-,41?,42+,44-,45?,46-,47-;27-,29?,30+,31-,32?,33-,34-;/m00./s1/i;36-1;
InChIKeyVGWICBFHXFPKMD-BDXOZPKLSA-N
XLogP19.73
TPSA230.50 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds64
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001511.19
LogP ≤ 519.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate;ethane;(2S)-4-[(2R)-8-(18F)fluoro-2,13-dihydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one with MolForge

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Related Compounds

(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 11319195
2-methyl-4-[(13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 10746508
(2S)-2-methyl-4-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 10698767
(2S)-2-methyl-4-[(2R,8R,15R)-2,8,15-trihydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2H-furan-5-one
CID 44593342
(2R)-2-methyl-4-[(2R,8S,15R)-2,8,15-trihydroxy-15-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2H-furan-5-one
CID 163010106
(2S)-2-methyl-4-[(2R)-2,8,15-trihydroxy-15-[(2R,5S)-5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-one
CID 10794005
(2R)-2-methyl-4-[(2S,6S,11R,17R)-2,6,11,17-tetrahydroxy-17-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2H-furan-5-one
CID 162959216
[1-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-14-(methoxymethoxy)-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl] 4-methylbenzenesulfonate;ethane;2-[1-(18F)fluoro-14-hydroxy-14-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 160889739
(2S)-2-methyl-4-[(2R,13R)-2,8,10,13-tetrahydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 5319952
(2S)-2-methyl-4-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxyheptadecyl]oxolan-2-yl]undecyl]-2H-furan-5-one
CID 10531988
(2S)-2-methyl-4-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2H-furan-5-one
CID 10031452
(2S)-2-methyl-4-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2H-furan-5-one
CID 44593503

Frequently Asked Questions

What is the IUPAC name of [(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate;ethane;(2S)-4-[(2R)-8-(18F)fluoro-2,13-dihydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of [(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate;ethane;(2S)-4-[(2R)-8-(18F)fluoro-2,13-dihydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one (CID 161295118) is [(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate;ethane;(2S)-4-[(2R)-8-(18F)fluoro-2,13-dihydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for [(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate;ethane;(2S)-4-[(2R)-8-(18F)fluoro-2,13-dihydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for [(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate;ethane;(2S)-4-[(2R)-8-(18F)fluoro-2,13-dihydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one is CC.CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H](C(O)CCCCC([18F])CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1.CCCCCCCCCCCC[C@H](OCOC)[C@@H]1CC[C@@H](C(CCCCC(CCCCC[C@H](CC2=C[C@H](C)OC2=O)OCOC)OS(=O)(=O)c2ccc(C)cc2)OCOC)O1.
What is the InChIKey of [(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate;ethane;(2S)-4-[(2R)-8-(18F)fluoro-2,13-dihydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?
The InChIKey is VGWICBFHXFPKMD-BDXOZPKLSA-N. The full InChI is InChI=1S/C48H82O12S.C35H63FO6.C2H6/c1-7-8-9-10-11-12-13-14-15-19-25-44(56-36-53-5)46-31-32-47(59-46)45(57-37-54-6)26-21-20-23-41(60-61(50,51)43-29-27-38(2)28-30-43)22-17-16-18-24-42(55-35-52-4)34-40-33-39(3)58-48(40)49;1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40;1-2/h27-30,33,39,41-42,44-47H,7-26,31-32,34-37H2,1-6H3;25,27,29-34,37-39H,3-24,26H2,1-2H3;1-2H3/t39-,41?,42+,44-,45?,46-,47-;27-,29?,30+,31-,32?,33-,34-;/m00./s1/i;36-1;.
What are the key properties of [(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate;ethane;(2S)-4-[(2R)-8-(18F)fluoro-2,13-dihydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?
[(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate;ethane;(2S)-4-[(2R)-8-(18F)fluoro-2,13-dihydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one has a molecular weight of 1511.19 g/mol, XLogP of 19.73, 64 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(12R)-1,12-bis(methoxymethoxy)-1-[(2S,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] 4-methylbenzenesulfonate;ethane;(2S)-4-[(2R)-8-(18F)fluoro-2,13-dihydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 161295118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).