[(4S,5S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(4S,5S,7R)-7-[(1S)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] hydrogen sulfate;[(2S,3S,4R,5R,6R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate;ethane

C88H159O52S8+ — CID 159937648

IUPAC[(4S,5S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(4S,5S,7R)-7-[(1S)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] hydrogen sulfate;[(2S,3S,4R,5R,6R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate;ethane
SMILESCC.CC[C@@H]1[C@@H](C)[C@H](OCc2ccc(OC)cc2)C[S+]1C[C@H]1OC(C)(C)O[C@H]([C@@H](COCOC)OCOC)C(OCOC)[C@@H]1OS(=O)(=O)[O-].CC[C@@H]1[C@@H](C)[C@H](OCc2ccc(OC)cc2)C[S+]1C[C@H]1OC(C)(C)O[C@H]([C@H](COCOC)OCOC)C(OCOC)[C@@H]1OS(=O)(=O)[O-].O=S(=O)(O)O[C@@H]([C@H](O)[C@H](O)[C@@H](O)CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.O=S(=O)([O-])O[C@@H]([C@H](O)[C@H](O)[C@H](O)CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/2C31H52O14S2.2C12H24O12S2.C2H6/c2*1-9-27-21(2)25(40-14-22-10-12-23(38-8)13-11-22)16-46(27)17-26-29(45-47(32,33)34)30(42-20-37-7)28(44-31(3,4)43-26)24(41-19-36-6)15-39-18-35-5;2*13-1-5(15)10(19)11(20)12(24-26(21,22)23)7(17)4-25-3-6(16)9(18)8(25)2-14;1-2/h2*10-13,21,24-30H,9,14-20H2,1-8H3;2*5-20H,1-4H2;1-2H3/p+1/t21-,24+,25+,26+,27+,28+,29+,30?,46?;21-,24-,25+,26+,27+,28+,29+,30?,46?;5-,6+,7+,8+,9-,10+,11+,12+,25?;5-,6-,7-,8-,9+,10-,11-,12-,25?;/m0001./s1
InChIKeyOALPVDSTOYOFRO-VXLHMONMSA-O
MW2305.72 g/mol
LogP-5.48
Rot. Bonds60

About [(4S,5S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(4S,5S,7R)-7-[(1S)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] hydrogen sulfate;[(2S,3S,4R,5R,6R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate;ethane

[(4S,5S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(4S,5S,7R)-7-[(1S)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] hydrogen sulfate;[(2S,3S,4R,5R,6R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate;ethane (PubChem CID 159937648) has the molecular formula C88H159O52S8+ and a molecular weight of 2305.72 g/mol. Its IUPAC name is [(4S,5S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(4S,5S,7R)-7-[(1S)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] hydrogen sulfate;[(2S,3S,4R,5R,6R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate;ethane.

Molecular Properties

Compound Name[(4S,5S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(4S,5S,7R)-7-[(1S)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] hydrogen sulfate;[(2S,3S,4R,5R,6R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate;ethane
PubChem CID159937648
Molecular FormulaC88H159O52S8+
Molecular Weight2305.72 g/mol
Exact Mass2303.76
IUPAC Name[(4S,5S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(4S,5S,7R)-7-[(1S)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] hydrogen sulfate;[(2S,3S,4R,5R,6R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate;ethane
SMILESCC.CC[C@@H]1[C@@H](C)[C@H](OCc2ccc(OC)cc2)C[S+]1C[C@H]1OC(C)(C)O[C@H]([C@@H](COCOC)OCOC)C(OCOC)[C@@H]1OS(=O)(=O)[O-].CC[C@@H]1[C@@H](C)[C@H](OCc2ccc(OC)cc2)C[S+]1C[C@H]1OC(C)(C)O[C@H]([C@H](COCOC)OCOC)C(OCOC)[C@@H]1OS(=O)(=O)[O-].O=S(=O)(O)O[C@@H]([C@H](O)[C@H](O)[C@@H](O)CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.O=S(=O)([O-])O[C@@H]([C@H](O)[C@H](O)[C@H](O)CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/2C31H52O14S2.2C12H24O12S2.C2H6/c2*1-9-27-21(2)25(40-14-22-10-12-23(38-8)13-11-22)16-46(27)17-26-29(45-47(32,33)34)30(42-20-37-7)28(44-31(3,4)43-26)24(41-19-36-6)15-39-18-35-5;2*13-1-5(15)10(19)11(20)12(24-26(21,22)23)7(17)4-25-3-6(16)9(18)8(25)2-14;1-2/h2*10-13,21,24-30H,9,14-20H2,1-8H3;2*5-20H,1-4H2;1-2H3/p+1/t21-,24+,25+,26+,27+,28+,29+,30?,46?;21-,24-,25+,26+,27+,28+,29+,30?,46?;5-,6+,7+,8+,9-,10+,11+,12+,25?;5-,6-,7-,8-,9+,10-,11-,12-,25?;/m0001./s1
InChIKeyOALPVDSTOYOFRO-VXLHMONMSA-O
XLogP-5.48
TPSA771.17 Ų
H-Bond Donors17
H-Bond Acceptors51
Rotatable Bonds60
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002305.72
LogP ≤ 5-5.48
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze [(4S,5S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(4S,5S,7R)-7-[(1S)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] hydrogen sulfate;[(2S,3S,4R,5R,6R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(4S,5S,7R)-7-[(1S)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] hydrogen sulfate;[(2S,3S,4R,5R,6R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate;ethane?
The IUPAC name of [(4S,5S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(4S,5S,7R)-7-[(1S)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] hydrogen sulfate;[(2S,3S,4R,5R,6R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate;ethane (CID 159937648) is [(4S,5S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(4S,5S,7R)-7-[(1S)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] hydrogen sulfate;[(2S,3S,4R,5R,6R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate;ethane.
What is the SMILES notation for [(4S,5S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(4S,5S,7R)-7-[(1S)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] hydrogen sulfate;[(2S,3S,4R,5R,6R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate;ethane?
The canonical SMILES for [(4S,5S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(4S,5S,7R)-7-[(1S)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] hydrogen sulfate;[(2S,3S,4R,5R,6R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate;ethane is CC.CC[C@@H]1[C@@H](C)[C@H](OCc2ccc(OC)cc2)C[S+]1C[C@H]1OC(C)(C)O[C@H]([C@@H](COCOC)OCOC)C(OCOC)[C@@H]1OS(=O)(=O)[O-].CC[C@@H]1[C@@H](C)[C@H](OCc2ccc(OC)cc2)C[S+]1C[C@H]1OC(C)(C)O[C@H]([C@H](COCOC)OCOC)C(OCOC)[C@@H]1OS(=O)(=O)[O-].O=S(=O)(O)O[C@@H]([C@H](O)[C@H](O)[C@@H](O)CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.O=S(=O)([O-])O[C@@H]([C@H](O)[C@H](O)[C@H](O)CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of [(4S,5S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(4S,5S,7R)-7-[(1S)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] hydrogen sulfate;[(2S,3S,4R,5R,6R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate;ethane?
The InChIKey is OALPVDSTOYOFRO-VXLHMONMSA-O. The full InChI is InChI=1S/2C31H52O14S2.2C12H24O12S2.C2H6/c2*1-9-27-21(2)25(40-14-22-10-12-23(38-8)13-11-22)16-46(27)17-26-29(45-47(32,33)34)30(42-20-37-7)28(44-31(3,4)43-26)24(41-19-36-6)15-39-18-35-5;2*13-1-5(15)10(19)11(20)12(24-26(21,22)23)7(17)4-25-3-6(16)9(18)8(25)2-14;1-2/h2*10-13,21,24-30H,9,14-20H2,1-8H3;2*5-20H,1-4H2;1-2H3/p+1/t21-,24+,25+,26+,27+,28+,29+,30?,46?;21-,24-,25+,26+,27+,28+,29+,30?,46?;5-,6+,7+,8+,9-,10+,11+,12+,25?;5-,6-,7-,8-,9+,10-,11-,12-,25?;/m0001./s1.
What are the key properties of [(4S,5S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(4S,5S,7R)-7-[(1S)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] hydrogen sulfate;[(2S,3S,4R,5R,6R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate;ethane?
[(4S,5S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(4S,5S,7R)-7-[(1S)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] hydrogen sulfate;[(2S,3S,4R,5R,6R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate;ethane has a molecular weight of 2305.72 g/mol, XLogP of -5.48, 60 rotatable bonds, 17 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(4S,5S,7R)-7-[(1S)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] hydrogen sulfate;[(2S,3S,4R,5R,6R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate;ethane is sourced from PubChem (CID 159937648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).