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

C48H64BrN3O31 — CID 91119858

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

[(3R,4S,6R)-4,5-diacetyloxy-3-azido-6-[(3R,4S,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-[(3R,4R,6R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 91119858) has the molecular formula C48H64BrN3O31 and a molecular weight of 1258.93 g/mol. Its IUPAC name is [(3R,4S,6R)-4,5-diacetyloxy-3-azido-6-[(3R,4S,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-[(3R,4R,6R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-4,5-diacetyloxy-3-azido-6-[(3R,4S,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-[(3R,4R,6R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 91119858
• Molecular Formula: C48H64BrN3O31
• Molecular Weight: 1258.93 g/mol
• Exact Mass: 1257.27
• IUPAC Name: [(3R,4S,6R)-4,5-diacetyloxy-3-azido-6-[(3R,4S,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-[(3R,4R,6R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@H](O[C@@H]2C(COC(C)=O)O[C@H](O[C@@H]3C(CBr)O[C@H](O[C@@H]4C(COC(C)=O)O[C@H](OC(C)=O)C(OC(C)=O)[C@@H]4OC(C)=O)C(OC(C)=O)[C@@H]3OC(C)=O)C(OC(C)=O)[C@H]2OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1N=[N+]=[N-]
• InChI: InChI=1S/C48H64BrN3O31/c1-17(53)65-14-30-33(51-52-50)37(68-20(4)56)41(72-24(8)60)46(78-30)82-36-32(16-67-19(3)55)80-48(44(75-27(11)63)40(36)71-23(7)59)81-34-29(13-49)77-47(43(74-26(10)62)38(34)69-21(5)57)83-35-31(15-66-18(2)54)79-45(76-28(12)64)42(73-25(9)61)39(35)70-22(6)58/h29-48H,13-16H2,1-12H3/t29?,30?,31?,32?,33-,34-,35-,36-,37+,38-,39-,40+,41?,42?,43?,44?,45+,46-,47-,48-/m1/s1
• InChIKey: RLOUFYPEHBRZBF-PVLZZMBMSA-N
• XLogP: -0.18
• TPSA: 428.97 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 23
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1258.93
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(3R,4S,6R)-4,5-diacetyloxy-3-azido-6-[(3R,4S,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-[(3R,4R,6R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 91119858) is [(3R,4S,6R)-4,5-diacetyloxy-3-azido-6-[(3R,4S,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-[(3R,4R,6R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,4S,6R)-4,5-diacetyloxy-3-azido-6-[(3R,4S,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-[(3R,4R,6R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,4S,6R)-4,5-diacetyloxy-3-azido-6-[(3R,4S,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-[(3R,4R,6R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](O[C@@H]2C(COC(C)=O)O[C@H](O[C@@H]3C(CBr)O[C@H](O[C@@H]4C(COC(C)=O)O[C@H](OC(C)=O)C(OC(C)=O)[C@@H]4OC(C)=O)C(OC(C)=O)[C@@H]3OC(C)=O)C(OC(C)=O)[C@H]2OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1N=[N+]=[N-].

What is the InChIKey of [(3R,4S,6R)-4,5-diacetyloxy-3-azido-6-[(3R,4S,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-[(3R,4R,6R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is RLOUFYPEHBRZBF-PVLZZMBMSA-N. The full InChI is InChI=1S/C48H64BrN3O31/c1-17(53)65-14-30-33(51-52-50)37(68-20(4)56)41(72-24(8)60)46(78-30)82-36-32(16-67-19(3)55)80-48(44(75-27(11)63)40(36)71-23(7)59)81-34-29(13-49)77-47(43(74-26(10)62)38(34)69-21(5)57)83-35-31(15-66-18(2)54)79-45(76-28(12)64)42(73-25(9)61)39(35)70-22(6)58/h29-48H,13-16H2,1-12H3/t29?,30?,31?,32?,33-,34-,35-,36-,37+,38-,39-,40+,41?,42?,43?,44?,45+,46-,47-,48-/m1/s1.

What are the key properties of [(3R,4S,6R)-4,5-diacetyloxy-3-azido-6-[(3R,4S,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-[(3R,4R,6R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate?

[(3R,4S,6R)-4,5-diacetyloxy-3-azido-6-[(3R,4S,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-[(3R,4R,6R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1258.93 g/mol, XLogP of -0.18, 23 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-4,5-diacetyloxy-3-azido-6-[(3R,4S,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(3S,4R,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-[(3R,4R,6R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 91119858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).