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

C56H65NaO12S4 — CID 159717135

IUPACsodium;[(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
SMILESCOc1ccc(-c2ccc(Cc3cc(C4O[C@H](SC)[C@@H](O)[C@H](O)[C@H]4O)ccc3C)s2)cc1.COc1ccc(-c2ccc(Cc3cc(C4O[C@H](SC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4C)ccc3C)s2)cc1.C[O-].[Na+]
InChIInChI=1S/C30H34O6S2.C25H28O5S2.CH3O.Na/c1-17-7-8-22(27-18(2)28(34-19(3)31)29(35-20(4)32)30(36-27)37-6)15-23(17)16-25-13-14-26(38-25)21-9-11-24(33-5)12-10-21;1-14-4-5-16(24-22(27)21(26)23(28)25(30-24)31-3)12-17(14)13-19-10-11-20(32-19)15-6-8-18(29-2)9-7-15;1-2;/h7-15,18,27-30H,16H2,1-6H3;4-12,21-28H,13H2,1-3H3;1H3;/q;;-1;+1/t18-,27?,28+,29-,30+;21-,22-,23+,24?,25-;;/m01../s1
InChIKeyMZOPXNYWKYIHTF-MLABLUETSA-N
MW1081.38 g/mol
LogP6.73
Rot. Bonds14

About 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

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 (PubChem CID 159717135) has the molecular formula C56H65NaO12S4 and a molecular weight of 1081.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;[(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
PubChem CID159717135
Molecular FormulaC56H65NaO12S4
Molecular Weight1081.38 g/mol
Exact Mass1080.33
IUPAC Namesodium;[(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
SMILESCOc1ccc(-c2ccc(Cc3cc(C4O[C@H](SC)[C@@H](O)[C@H](O)[C@H]4O)ccc3C)s2)cc1.COc1ccc(-c2ccc(Cc3cc(C4O[C@H](SC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4C)ccc3C)s2)cc1.C[O-].[Na+]
InChIInChI=1S/C30H34O6S2.C25H28O5S2.CH3O.Na/c1-17-7-8-22(27-18(2)28(34-19(3)31)29(35-20(4)32)30(36-27)37-6)15-23(17)16-25-13-14-26(38-25)21-9-11-24(33-5)12-10-21;1-14-4-5-16(24-22(27)21(26)23(28)25(30-24)31-3)12-17(14)13-19-10-11-20(32-19)15-6-8-18(29-2)9-7-15;1-2;/h7-15,18,27-30H,16H2,1-6H3;4-12,21-28H,13H2,1-3H3;1H3;/q;;-1;+1/t18-,27?,28+,29-,30+;21-,22-,23+,24?,25-;;/m01../s1
InChIKeyMZOPXNYWKYIHTF-MLABLUETSA-N
XLogP6.73
TPSA173.27 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.38
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 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 with MolForge

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Related Compounds

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
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
[(2R,3S,4R,5S,6R)-5-acetyloxy-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-3-methyl-6-methylsulfanyloxan-4-yl] acetate
CID 68643158
[(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
[(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
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,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66576978
(2S,3R,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70971378
(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
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2ccc(Cc3cc(C4O[C@H](SC)[C@@H](O)[C@H](O)[C@H]4O)ccc3C)s2)cc1.COc1ccc(-c2ccc(Cc3cc(C4O[C@H](SC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4C)ccc3C)s2)cc1.C[O-].[Na+].
What is the InChIKey of 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?
The InChIKey is MZOPXNYWKYIHTF-MLABLUETSA-N. The full InChI is InChI=1S/C30H34O6S2.C25H28O5S2.CH3O.Na/c1-17-7-8-22(27-18(2)28(34-19(3)31)29(35-20(4)32)30(36-27)37-6)15-23(17)16-25-13-14-26(38-25)21-9-11-24(33-5)12-10-21;1-14-4-5-16(24-22(27)21(26)23(28)25(30-24)31-3)12-17(14)13-19-10-11-20(32-19)15-6-8-18(29-2)9-7-15;1-2;/h7-15,18,27-30H,16H2,1-6H3;4-12,21-28H,13H2,1-3H3;1H3;/q;;-1;+1/t18-,27?,28+,29-,30+;21-,22-,23+,24?,25-;;/m01../s1.
What are the key properties of 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?
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 has a molecular weight of 1081.38 g/mol, XLogP of 6.73, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159717135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).