[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C34H45N3O19S2 — CID 57402750

IUPAC[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](NC(=S)NCc3ccc(S(N)(=O)=O)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C34H45N3O19S2/c1-15(38)47-13-24-27(56-33-31(53-21(7)44)29(51-19(5)42)26(49-17(3)40)25(55-33)14-48-16(2)39)28(50-18(4)41)30(52-20(6)43)32(54-24)37-34(57)36-12-22-8-10-23(11-9-22)58(35,45)46/h8-11,24-33H,12-14H2,1-7H3,(H2,35,45,46)(H2,36,37,57)/t24-,25-,26+,27-,28+,29+,30-,31-,32-,33+/m1/s1
InChIKeyVTHZQPKHTWURQR-LZWHNZSHSA-N
MW863.87 g/mol
LogP-1.08
Rot. Bonds15

About [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 57402750) has the molecular formula C34H45N3O19S2 and a molecular weight of 863.87 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID57402750
Molecular FormulaC34H45N3O19S2
Molecular Weight863.87 g/mol
Exact Mass863.21
IUPAC Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](NC(=S)NCc3ccc(S(N)(=O)=O)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C34H45N3O19S2/c1-15(38)47-13-24-27(56-33-31(53-21(7)44)29(51-19(5)42)26(49-17(3)40)25(55-33)14-48-16(2)39)28(50-18(4)41)30(52-20(6)43)32(54-24)37-34(57)36-12-22-8-10-23(11-9-22)58(35,45)46/h8-11,24-33H,12-14H2,1-7H3,(H2,35,45,46)(H2,36,37,57)/t24-,25-,26+,27-,28+,29+,30-,31-,32-,33+/m1/s1
InChIKeyVTHZQPKHTWURQR-LZWHNZSHSA-N
XLogP-1.08
TPSA296.01 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.87
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylphenyl)methyl]thiourea
CID 57383964
1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 57383965
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 57392251
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(4-sulfamoylbenzoyl)amino]carbamothioylamino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 57394010
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]oxan-2-yl]methyl acetate
CID 57395770
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]oxan-2-yl]methyl acetate
CID 57395771
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 57397549
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(4-sulfamoylbenzoyl)amino]carbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 57397550
1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 57398319
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]oxan-2-yl]methyl acetate
CID 57399231
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 57399232
1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylphenyl)methyl]thiourea
CID 57401764

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 57402750) is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](NC(=S)NCc3ccc(S(N)(=O)=O)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is VTHZQPKHTWURQR-LZWHNZSHSA-N. The full InChI is InChI=1S/C34H45N3O19S2/c1-15(38)47-13-24-27(56-33-31(53-21(7)44)29(51-19(5)42)26(49-17(3)40)25(55-33)14-48-16(2)39)28(50-18(4)41)30(52-20(6)43)32(54-24)37-34(57)36-12-22-8-10-23(11-9-22)58(35,45)46/h8-11,24-33H,12-14H2,1-7H3,(H2,35,45,46)(H2,36,37,57)/t24-,25-,26+,27-,28+,29+,30-,31-,32-,33+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 863.87 g/mol, XLogP of -1.08, 15 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(4-sulfamoylphenyl)methylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 57402750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).