sodium;[(3R,4S,5R,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-5,6-dimethyl-3-methylsulfanyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;methanolate

C55H65NaO10S4 — CID 160513579

IUPACsodium;[(3R,4S,5R,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-5,6-dimethyl-3-methylsulfanyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;methanolate
SMILESCS[C@H]1C(c2ccc(C)c(Cc3ccc(-c4ccc(CO)cc4)s3)c2)O[C@H](C)[C@@H](C)[C@@H]1OC(C)=O.CS[C@H]1OC(c2ccc(C)c(Cc3ccc(-c4ccc(CO)cc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O.C[O-].[Na+]
InChIInChI=1S/C29H34O4S2.C25H28O5S2.CH3O.Na/c1-17-6-9-23(28-29(34-5)27(33-20(4)31)18(2)19(3)32-28)14-24(17)15-25-12-13-26(35-25)22-10-7-21(16-30)8-11-22;1-14-3-6-17(24-22(28)21(27)23(29)25(30-24)31-2)11-18(14)12-19-9-10-20(32-19)16-7-4-15(13-26)5-8-16;1-2;/h6-14,18-19,27-30H,15-16H2,1-5H3;3-11,21-29H,12-13H2,1-2H3;1H3;/q;;-1;+1/t18-,19-,27+,28?,29-;21-,22-,23+,24?,25-;;/m11../s1
InChIKeyQTIXJYTXGHHYQS-FDOPRJQBSA-N
MW1037.37 g/mol
LogP6.20
Rot. Bonds13

About sodium;[(3R,4S,5R,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-5,6-dimethyl-3-methylsulfanyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;methanolate

sodium;[(3R,4S,5R,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-5,6-dimethyl-3-methylsulfanyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;methanolate (PubChem CID 160513579) has the molecular formula C55H65NaO10S4 and a molecular weight of 1037.37 g/mol. Its IUPAC name is sodium;[(3R,4S,5R,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-5,6-dimethyl-3-methylsulfanyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;methanolate.

Molecular Properties

Compound Namesodium;[(3R,4S,5R,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-5,6-dimethyl-3-methylsulfanyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;methanolate
PubChem CID160513579
Molecular FormulaC55H65NaO10S4
Molecular Weight1037.37 g/mol
Exact Mass1036.34
IUPAC Namesodium;[(3R,4S,5R,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-5,6-dimethyl-3-methylsulfanyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;methanolate
SMILESCS[C@H]1C(c2ccc(C)c(Cc3ccc(-c4ccc(CO)cc4)s3)c2)O[C@H](C)[C@@H](C)[C@@H]1OC(C)=O.CS[C@H]1OC(c2ccc(C)c(Cc3ccc(-c4ccc(CO)cc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O.C[O-].[Na+]
InChIInChI=1S/C29H34O4S2.C25H28O5S2.CH3O.Na/c1-17-6-9-23(28-29(34-5)27(33-20(4)31)18(2)19(3)32-28)14-24(17)15-25-12-13-26(35-25)22-10-7-21(16-30)8-11-22;1-14-3-6-17(24-22(28)21(27)23(29)25(30-24)31-2)11-18(14)12-19-9-10-20(32-19)16-7-4-15(13-26)5-8-16;1-2;/h6-14,18-19,27-30H,15-16H2,1-5H3;3-11,21-29H,12-13H2,1-2H3;1H3;/q;;-1;+1/t18-,19-,27+,28?,29-;21-,22-,23+,24?,25-;;/m11../s1
InChIKeyQTIXJYTXGHHYQS-FDOPRJQBSA-N
XLogP6.20
TPSA168.97 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.37
LogP ≤ 56.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze sodium;[(3R,4S,5R,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-5,6-dimethyl-3-methylsulfanyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;methanolate with MolForge

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Related Compounds

sodium;[(3S,4R,5S,6R)-5-acetyloxy-2-[3-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3-methyl-6-methylsulfanyloxan-4-yl] acetate;methanolate;(3R,4R,5S,6R)-2-[3-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 159717135
3-[5-[[2-methyl-5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]thiophen-2-yl]benzaldehyde
CID 87978139
[(2S,3S,4R,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 154630281
[(3R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
CID 70971388
[(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate
CID 169296425
[(2S,3R,4R,5S,6R)-5-acetyloxy-2-[3-[(4-chlorophenyl)methyl]-4-methylphenyl]-4-hydroxy-6-methylsulfanyloxan-3-yl] acetate
CID 129287881
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-cyanophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
CID 145075029
(2S,3S,4S,5R,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124604763
2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol
CID 130316119
(2S,3R,5R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169435610
(2S,3R,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70971378
(2S,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66576978

Frequently Asked Questions

What is the IUPAC name of sodium;[(3R,4S,5R,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-5,6-dimethyl-3-methylsulfanyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;methanolate?
The IUPAC name of sodium;[(3R,4S,5R,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-5,6-dimethyl-3-methylsulfanyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;methanolate (CID 160513579) is sodium;[(3R,4S,5R,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-5,6-dimethyl-3-methylsulfanyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;methanolate.
What is the SMILES notation for sodium;[(3R,4S,5R,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-5,6-dimethyl-3-methylsulfanyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;methanolate?
The canonical SMILES for sodium;[(3R,4S,5R,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-5,6-dimethyl-3-methylsulfanyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;methanolate is CS[C@H]1C(c2ccc(C)c(Cc3ccc(-c4ccc(CO)cc4)s3)c2)O[C@H](C)[C@@H](C)[C@@H]1OC(C)=O.CS[C@H]1OC(c2ccc(C)c(Cc3ccc(-c4ccc(CO)cc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O.C[O-].[Na+].
What is the InChIKey of sodium;[(3R,4S,5R,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-5,6-dimethyl-3-methylsulfanyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;methanolate?
The InChIKey is QTIXJYTXGHHYQS-FDOPRJQBSA-N. The full InChI is InChI=1S/C29H34O4S2.C25H28O5S2.CH3O.Na/c1-17-6-9-23(28-29(34-5)27(33-20(4)31)18(2)19(3)32-28)14-24(17)15-25-12-13-26(35-25)22-10-7-21(16-30)8-11-22;1-14-3-6-17(24-22(28)21(27)23(29)25(30-24)31-2)11-18(14)12-19-9-10-20(32-19)16-7-4-15(13-26)5-8-16;1-2;/h6-14,18-19,27-30H,15-16H2,1-5H3;3-11,21-29H,12-13H2,1-2H3;1H3;/q;;-1;+1/t18-,19-,27+,28?,29-;21-,22-,23+,24?,25-;;/m11../s1.
What are the key properties of sodium;[(3R,4S,5R,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-5,6-dimethyl-3-methylsulfanyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;methanolate?
sodium;[(3R,4S,5R,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-5,6-dimethyl-3-methylsulfanyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;methanolate has a molecular weight of 1037.37 g/mol, XLogP of 6.20, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[(3R,4S,5R,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-5,6-dimethyl-3-methylsulfanyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;methanolate is sourced from PubChem (CID 160513579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).