heptakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

C61H130F3N7O31S8 — CID 173423789

IUPACheptakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
SMILESCCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.O=S(=O)(O)OC[C@H]1O[C@@H](Sc2cccc(C(F)(F)F)c2)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C19H25F3O31S8.7C6H15N/c20-19(21,22)7-2-1-3-8(4-7)54-18-16(53-61(41,42)43)13(50-58(32,33)34)11(9(47-18)5-44-55(23,24)25)48-17-15(52-60(38,39)40)14(51-59(35,36)37)12(49-57(29,30)31)10(46-17)6-45-56(26,27)28;7*1-4-7(5-2)6-3/h1-4,9-18H,5-6H2,(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43);7*4-6H2,1-3H3/t9-,10-,11-,12-,13+,14+,15-,16-,17-,18+;;;;;;;/m1......./s1
InChIKeyDJLQFUNEAQFPRP-IFXRXBFLSA-N
MW1771.26 g/mol
LogP6.65
Rot. Bonds41

About heptakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

heptakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 173423789) has the molecular formula C61H130F3N7O31S8 and a molecular weight of 1771.26 g/mol. Its IUPAC name is heptakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

Compound Nameheptakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
PubChem CID173423789
Molecular FormulaC61H130F3N7O31S8
Molecular Weight1771.26 g/mol
Exact Mass1769.65
IUPAC Nameheptakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
SMILESCCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.O=S(=O)(O)OC[C@H]1O[C@@H](Sc2cccc(C(F)(F)F)c2)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C19H25F3O31S8.7C6H15N/c20-19(21,22)7-2-1-3-8(4-7)54-18-16(53-61(41,42)43)13(50-58(32,33)34)11(9(47-18)5-44-55(23,24)25)48-17-15(52-60(38,39)40)14(51-59(35,36)37)12(49-57(29,30)31)10(46-17)6-45-56(26,27)28;7*1-4-7(5-2)6-3/h1-4,9-18H,5-6H2,(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43);7*4-6H2,1-3H3/t9-,10-,11-,12-,13+,14+,15-,16-,17-,18+;;;;;;;/m1......./s1
InChIKeyDJLQFUNEAQFPRP-IFXRXBFLSA-N
XLogP6.65
TPSA495.57 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds41
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001771.26
LogP ≤ 56.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze heptakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of heptakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The IUPAC name of heptakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (CID 173423789) is heptakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.
What is the SMILES notation for heptakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The canonical SMILES for heptakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.O=S(=O)(O)OC[C@H]1O[C@@H](Sc2cccc(C(F)(F)F)c2)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O.
What is the InChIKey of heptakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The InChIKey is DJLQFUNEAQFPRP-IFXRXBFLSA-N. The full InChI is InChI=1S/C19H25F3O31S8.7C6H15N/c20-19(21,22)7-2-1-3-8(4-7)54-18-16(53-61(41,42)43)13(50-58(32,33)34)11(9(47-18)5-44-55(23,24)25)48-17-15(52-60(38,39)40)14(51-59(35,36)37)12(49-57(29,30)31)10(46-17)6-45-56(26,27)28;7*1-4-7(5-2)6-3/h1-4,9-18H,5-6H2,(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43);7*4-6H2,1-3H3/t9-,10-,11-,12-,13+,14+,15-,16-,17-,18+;;;;;;;/m1......./s1.
What are the key properties of heptakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
heptakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 1771.26 g/mol, XLogP of 6.65, 41 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for heptakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-disulfooxy-2-(sulfooxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyloxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 173423789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).