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

C33H42FN3O19S2 — CID 11578775

About [(2R,3R,4S,5R)-4,5-diacetyloxy-6-[[(4-fluorophenyl)sulfonylamino]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)-4,5-diacetyloxy-6-[[(4-fluorophenyl)sulfonylamino]carbamothioylamino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 11578775) has the molecular formula C33H42FN3O19S2 and a molecular weight of 867.83 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4,5-diacetyloxy-6-[[(4-fluorophenyl)sulfonylamino]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)-4,5-diacetyloxy-6-[[(4-fluorophenyl)sulfonylamino]carbamothioylamino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 11578775
• Molecular Formula: C33H42FN3O19S2
• Molecular Weight: 867.83 g/mol
• Exact Mass: 867.18
• IUPAC Name: [(2R,3R,4S,5R)-4,5-diacetyloxy-6-[[(4-fluorophenyl)sulfonylamino]carbamothioylamino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)C(NC(=S)NNS(=O)(=O)c3ccc(F)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C33H42FN3O19S2/c1-14(38)47-12-23-26(56-32-30(53-20(7)44)28(51-18(5)42)25(49-16(3)40)24(55-32)13-48-15(2)39)27(50-17(4)41)29(52-19(6)43)31(54-23)35-33(57)36-37-58(45,46)22-10-8-21(34)9-11-22/h8-11,23-32,37H,12-13H2,1-7H3,(H2,35,36,57)/t23-,24-,25-,26-,27+,28+,29-,30-,31?,32-/m1/s1
• InChIKey: CICZGCZJZOMCIJ-GXYNOQMSSA-N
• XLogP: -0.90
• TPSA: 282.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.83
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4,5-diacetyloxy-6-[[(4-fluorophenyl)sulfonylamino]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)-4,5-diacetyloxy-6-[[(4-fluorophenyl)sulfonylamino]carbamothioylamino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 11578775) is [(2R,3R,4S,5R)-4,5-diacetyloxy-6-[[(4-fluorophenyl)sulfonylamino]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)-4,5-diacetyloxy-6-[[(4-fluorophenyl)sulfonylamino]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)-4,5-diacetyloxy-6-[[(4-fluorophenyl)sulfonylamino]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](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)C(NC(=S)NNS(=O)(=O)c3ccc(F)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)-4,5-diacetyloxy-6-[[(4-fluorophenyl)sulfonylamino]carbamothioylamino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is CICZGCZJZOMCIJ-GXYNOQMSSA-N. The full InChI is InChI=1S/C33H42FN3O19S2/c1-14(38)47-12-23-26(56-32-30(53-20(7)44)28(51-18(5)42)25(49-16(3)40)24(55-32)13-48-15(2)39)27(50-17(4)41)29(52-19(6)43)31(54-23)35-33(57)36-37-58(45,46)22-10-8-21(34)9-11-22/h8-11,23-32,37H,12-13H2,1-7H3,(H2,35,36,57)/t23-,24-,25-,26-,27+,28+,29-,30-,31?,32-/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-4,5-diacetyloxy-6-[[(4-fluorophenyl)sulfonylamino]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)-4,5-diacetyloxy-6-[[(4-fluorophenyl)sulfonylamino]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 867.83 g/mol, XLogP of -0.90, 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)-4,5-diacetyloxy-6-[[(4-fluorophenyl)sulfonylamino]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 11578775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).