[(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

C34H44N4O20S2 — CID 57394010

IUPAC[(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
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=S)NNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C34H44N4O20S2/c1-14(39)49-12-23-26(58-33-30(55-20(7)45)28(53-18(5)43)25(51-16(3)41)24(57-33)13-50-15(2)40)27(52-17(4)42)29(54-19(6)44)32(56-23)36-34(59)38-37-31(46)21-8-10-22(11-9-21)60(35,47)48/h8-11,23-30,32-33H,12-13H2,1-7H3,(H,37,46)(H2,35,47,48)(H2,36,38,59)/t23-,24-,25-,26-,27+,28+,29-,30-,32-,33-/m1/s1
InChIKeyWDFBMSONXFYEHT-RFRSCTKSSA-N
MW892.87 g/mol
LogP-1.94
Rot. Bonds14

About [(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

[(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 (PubChem CID 57394010) has the molecular formula C34H44N4O20S2 and a molecular weight of 892.87 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID57394010
Molecular FormulaC34H44N4O20S2
Molecular Weight892.87 g/mol
Exact Mass892.20
IUPAC Name[(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
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=S)NNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C34H44N4O20S2/c1-14(39)49-12-23-26(58-33-30(55-20(7)45)28(53-18(5)43)25(51-16(3)41)24(57-33)13-50-15(2)40)27(52-17(4)42)29(54-19(6)44)32(56-23)36-34(59)38-37-31(46)21-8-10-22(11-9-21)60(35,47)48/h8-11,23-30,32-33H,12-13H2,1-7H3,(H,37,46)(H2,35,47,48)(H2,36,38,59)/t23-,24-,25-,26-,27+,28+,29-,30-,32-,33-/m1/s1
InChIKeyWDFBMSONXFYEHT-RFRSCTKSSA-N
XLogP-1.94
TPSA325.11 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.87
LogP ≤ 5-1.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@@H](NC(=S)NNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(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-sulfamoylbenzoyl)amino]carbamothioylamino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is WDFBMSONXFYEHT-RFRSCTKSSA-N. The full InChI is InChI=1S/C34H44N4O20S2/c1-14(39)49-12-23-26(58-33-30(55-20(7)45)28(53-18(5)43)25(51-16(3)41)24(57-33)13-50-15(2)40)27(52-17(4)42)29(54-19(6)44)32(56-23)36-34(59)38-37-31(46)21-8-10-22(11-9-21)60(35,47)48/h8-11,23-30,32-33H,12-13H2,1-7H3,(H,37,46)(H2,35,47,48)(H2,36,38,59)/t23-,24-,25-,26-,27+,28+,29-,30-,32-,33-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 892.87 g/mol, XLogP of -1.94, 14 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 57394010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).