[(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]pyrrolidin-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate

C45H55NO14S — CID 58747711

IUPAC[(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]pyrrolidin-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate
SMILESCOc1ccc(COC[C@@H]2[C@@H](OCc3ccc(OC)cc3)[C@H](OCc3ccc(OC)cc3)C[NH+]2C[C@@H]2OC(c3ccccc3)O[C@H]([C@H]3COC(C)(C)O3)[C@@H]2OS(=O)(=O)[O-])cc1
InChIInChI=1S/C45H55NO14S/c1-45(2)56-29-40(59-45)42-43(60-61(47,48)49)39(57-44(58-42)33-9-7-6-8-10-33)24-46-23-38(54-26-31-13-19-35(51-4)20-14-31)41(55-27-32-15-21-36(52-5)22-16-32)37(46)28-53-25-30-11-17-34(50-3)18-12-30/h6-22,37-44H,23-29H2,1-5H3,(H,47,48,49)/t37-,38-,39+,40-,41-,42-,43-,44?/m1/s1
InChIKeyQSTOVJOGESNBPA-AMCLFYFKSA-N
MW866.00 g/mol
LogP4.15
Rot. Bonds19

About [(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]pyrrolidin-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate

[(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]pyrrolidin-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate (PubChem CID 58747711) has the molecular formula C45H55NO14S and a molecular weight of 866.00 g/mol. Its IUPAC name is [(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]pyrrolidin-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate.

Molecular Properties

Compound Name[(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]pyrrolidin-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate
PubChem CID58747711
Molecular FormulaC45H55NO14S
Molecular Weight866.00 g/mol
Exact Mass865.33
IUPAC Name[(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]pyrrolidin-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate
SMILESCOc1ccc(COC[C@@H]2[C@@H](OCc3ccc(OC)cc3)[C@H](OCc3ccc(OC)cc3)C[NH+]2C[C@@H]2OC(c3ccccc3)O[C@H]([C@H]3COC(C)(C)O3)[C@@H]2OS(=O)(=O)[O-])cc1
InChIInChI=1S/C45H55NO14S/c1-45(2)56-29-40(59-45)42-43(60-61(47,48)49)39(57-44(58-42)33-9-7-6-8-10-33)24-46-23-38(54-26-31-13-19-35(51-4)20-14-31)41(55-27-32-15-21-36(52-5)22-16-32)37(46)28-53-25-30-11-17-34(50-3)18-12-30/h6-22,37-44H,23-29H2,1-5H3,(H,47,48,49)/t37-,38-,39+,40-,41-,42-,43-,44?/m1/s1
InChIKeyQSTOVJOGESNBPA-AMCLFYFKSA-N
XLogP4.15
TPSA163.17 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.00
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze [(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]pyrrolidin-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate with MolForge

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Related Compounds

[(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]cyclopentyl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
CID 89423372
[(4R,5S,6R)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]selenolan-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
CID 11629375
(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12883136
[(4S,5S)-4-[[(2R,3S)-3-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydrothiophen-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate
CID 154711439
(4R,5R)-2-(4-methoxyphenyl)-5-phenylmethoxy-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxane
CID 73054113
(4R,5R)-2-(4-methoxyphenyl)-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxan-5-ol
CID 73054112
5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 73096039
[(4R,5S,6R)-4-[[(3aR,4S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium-5-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
CID 102251321
(2S,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-5-methyloxolane
CID 59994424
(2R,4aR,6R,7R,8R,8aR)-2-(4-methoxyphenyl)-6-methyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 97302296
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
[(3R,4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
CID 10939097

Frequently Asked Questions

What is the IUPAC name of [(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]pyrrolidin-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate?
The IUPAC name of [(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]pyrrolidin-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate (CID 58747711) is [(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]pyrrolidin-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate.
What is the SMILES notation for [(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]pyrrolidin-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate?
The canonical SMILES for [(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]pyrrolidin-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate is COc1ccc(COC[C@@H]2[C@@H](OCc3ccc(OC)cc3)[C@H](OCc3ccc(OC)cc3)C[NH+]2C[C@@H]2OC(c3ccccc3)O[C@H]([C@H]3COC(C)(C)O3)[C@@H]2OS(=O)(=O)[O-])cc1.
What is the InChIKey of [(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]pyrrolidin-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate?
The InChIKey is QSTOVJOGESNBPA-AMCLFYFKSA-N. The full InChI is InChI=1S/C45H55NO14S/c1-45(2)56-29-40(59-45)42-43(60-61(47,48)49)39(57-44(58-42)33-9-7-6-8-10-33)24-46-23-38(54-26-31-13-19-35(51-4)20-14-31)41(55-27-32-15-21-36(52-5)22-16-32)37(46)28-53-25-30-11-17-34(50-3)18-12-30/h6-22,37-44H,23-29H2,1-5H3,(H,47,48,49)/t37-,38-,39+,40-,41-,42-,43-,44?/m1/s1.
What are the key properties of [(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]pyrrolidin-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate?
[(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]pyrrolidin-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate has a molecular weight of 866.00 g/mol, XLogP of 4.15, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]pyrrolidin-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate is sourced from PubChem (CID 58747711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).