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

C26H36I3N3O17 — CID 159519402

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

[(3R,4S,6R)-4,5-diacetyloxy-3-azido-6-[(3R,4S,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate;molecular iodine;hydroiodide (PubChem CID 159519402) has the molecular formula C26H36I3N3O17 and a molecular weight of 1043.29 g/mol. Its IUPAC name is [(3R,4S,6R)-4,5-diacetyloxy-3-azido-6-[(3R,4S,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate;molecular iodine;hydroiodide.

Molecular Properties

• Compound Name: [(3R,4S,6R)-4,5-diacetyloxy-3-azido-6-[(3R,4S,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate;molecular iodine;hydroiodide
• PubChem CID: 159519402
• Molecular Formula: C26H36I3N3O17
• Molecular Weight: 1043.29 g/mol
• Exact Mass: 1042.92
• IUPAC Name: [(3R,4S,6R)-4,5-diacetyloxy-3-azido-6-[(3R,4S,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate;molecular iodine;hydroiodide
• SMILES: CC(=O)OCC1O[C@H](O[C@@H]2C(COC(C)=O)O[C@@H](OC(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-].I.II
• InChI: InChI=1S/C26H35N3O17.I2.HI/c1-10(30)37-8-17-19(28-29-27)21(39-12(3)32)23(41-14(5)34)26(44-17)46-20-18(9-38-11(2)31)45-25(43-16(7)36)24(42-15(6)35)22(20)40-13(4)33;1-2;/h17-26H,8-9H2,1-7H3;;1H/t17?,18?,19-,20-,21+,22+,23?,24?,25-,26-;;/m1../s1
• InChIKey: MJBKFHRCUYCHRE-XEKRKQBRSA-N
• XLogP: 2.31
• TPSA: 260.55 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.29
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R,4S,6R)-4,5-diacetyloxy-3-azido-6-[(3R,4S,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate;molecular iodine;hydroiodide (CID 159519402) is [(3R,4S,6R)-4,5-diacetyloxy-3-azido-6-[(3R,4S,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate;molecular iodine;hydroiodide.

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

The canonical SMILES for [(3R,4S,6R)-4,5-diacetyloxy-3-azido-6-[(3R,4S,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate;molecular iodine;hydroiodide is CC(=O)OCC1O[C@H](O[C@@H]2C(COC(C)=O)O[C@@H](OC(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-].I.II.

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

The InChIKey is MJBKFHRCUYCHRE-XEKRKQBRSA-N. The full InChI is InChI=1S/C26H35N3O17.I2.HI/c1-10(30)37-8-17-19(28-29-27)21(39-12(3)32)23(41-14(5)34)26(44-17)46-20-18(9-38-11(2)31)45-25(43-16(7)36)24(42-15(6)35)22(20)40-13(4)33;1-2;/h17-26H,8-9H2,1-7H3;;1H/t17?,18?,19-,20-,21+,22+,23?,24?,25-,26-;;/m1../s1.

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

[(3R,4S,6R)-4,5-diacetyloxy-3-azido-6-[(3R,4S,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate;molecular iodine;hydroiodide has a molecular weight of 1043.29 g/mol, XLogP of 2.31, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-4,5-diacetyloxy-3-azido-6-[(3R,4S,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate;molecular iodine;hydroiodide is sourced from PubChem (CID 159519402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).