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

C33H41NO17S — CID 102018068

About [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(benzenecarbonothioylamino)-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-(benzenecarbonothioylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 102018068) has the molecular formula C33H41NO17S and a molecular weight of 755.75 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(benzenecarbonothioylamino)-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-(benzenecarbonothioylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 102018068
• Molecular Formula: C33H41NO17S
• Molecular Weight: 755.75 g/mol
• Exact Mass: 755.21
• IUPAC Name: [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(benzenecarbonothioylamino)-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](NC(=S)c2ccccc2)[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
• InChI: InChI=1S/C33H41NO17S/c1-15(35)42-13-23-26(27(45-18(4)38)29(47-20(6)40)31(49-23)34-32(52)22-11-9-8-10-12-22)51-33-30(48-21(7)41)28(46-19(5)39)25(44-17(3)37)24(50-33)14-43-16(2)36/h8-12,23-31,33H,13-14H2,1-7H3,(H,34,52)/t23-,24-,25-,26-,27+,28+,29-,30-,31-,33-/m1/s1
• InChIKey: PGKIVPQNXJLGDF-DFSBYSQDSA-N
• XLogP: 0.57
• TPSA: 223.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.75
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(benzenecarbonothioylamino)-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-(benzenecarbonothioylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 102018068) is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(benzenecarbonothioylamino)-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-(benzenecarbonothioylamino)-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-(benzenecarbonothioylamino)-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)c2ccccc2)[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-(benzenecarbonothioylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is PGKIVPQNXJLGDF-DFSBYSQDSA-N. The full InChI is InChI=1S/C33H41NO17S/c1-15(35)42-13-23-26(27(45-18(4)38)29(47-20(6)40)31(49-23)34-32(52)22-11-9-8-10-12-22)51-33-30(48-21(7)41)28(46-19(5)39)25(44-17(3)37)24(50-33)14-43-16(2)36/h8-12,23-31,33H,13-14H2,1-7H3,(H,34,52)/t23-,24-,25-,26-,27+,28+,29-,30-,31-,33-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(benzenecarbonothioylamino)-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-(benzenecarbonothioylamino)-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 755.75 g/mol, XLogP of 0.57, 13 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(benzenecarbonothioylamino)-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 102018068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).