[(2R,3R,4R,5R,6S)-5-azido-3-benzoyloxy-6-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(prop-2-enoxycarbonylamino)propoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate

C45H54N4O20 — CID 23241449

About [(2R,3R,4R,5R,6S)-5-azido-3-benzoyloxy-6-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(prop-2-enoxycarbonylamino)propoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3R,4R,5R,6S)-5-azido-3-benzoyloxy-6-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(prop-2-enoxycarbonylamino)propoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 23241449) has the molecular formula C45H54N4O20 and a molecular weight of 970.93 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-5-azido-3-benzoyloxy-6-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(prop-2-enoxycarbonylamino)propoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6S)-5-azido-3-benzoyloxy-6-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(prop-2-enoxycarbonylamino)propoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 23241449
• Molecular Formula: C45H54N4O20
• Molecular Weight: 970.93 g/mol
• Exact Mass: 970.33
• IUPAC Name: [(2R,3R,4R,5R,6S)-5-azido-3-benzoyloxy-6-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(prop-2-enoxycarbonylamino)propoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: C=CCOC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1N=[N+]=[N-])C(=O)OC(C)(C)C
• InChI: InChI=1S/C45H54N4O20/c1-9-20-58-44(57)47-30(41(56)69-45(6,7)8)21-61-42-33(48-49-46)36(34(67-40(55)29-18-14-11-15-19-29)32(65-42)23-60-39(54)28-16-12-10-13-17-28)68-43-38(64-27(5)53)37(63-26(4)52)35(62-25(3)51)31(66-43)22-59-24(2)50/h9-19,30-38,42-43H,1,20-23H2,2-8H3,(H,47,57)/t30-,31+,32+,33+,34-,35-,36+,37-,38+,42-,43-/m0/s1
• InChIKey: UUMYOUOEGLIRHW-NCYAHMEWSA-N
• XLogP: 3.58
• TPSA: 308.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.93
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-5-azido-3-benzoyloxy-6-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(prop-2-enoxycarbonylamino)propoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5R,6S)-5-azido-3-benzoyloxy-6-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(prop-2-enoxycarbonylamino)propoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (CID 23241449) is [(2R,3R,4R,5R,6S)-5-azido-3-benzoyloxy-6-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(prop-2-enoxycarbonylamino)propoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4R,5R,6S)-5-azido-3-benzoyloxy-6-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(prop-2-enoxycarbonylamino)propoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4R,5R,6S)-5-azido-3-benzoyloxy-6-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(prop-2-enoxycarbonylamino)propoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is C=CCOC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1N=[N+]=[N-])C(=O)OC(C)(C)C.

What is the InChIKey of [(2R,3R,4R,5R,6S)-5-azido-3-benzoyloxy-6-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(prop-2-enoxycarbonylamino)propoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is UUMYOUOEGLIRHW-NCYAHMEWSA-N. The full InChI is InChI=1S/C45H54N4O20/c1-9-20-58-44(57)47-30(41(56)69-45(6,7)8)21-61-42-33(48-49-46)36(34(67-40(55)29-18-14-11-15-19-29)32(65-42)23-60-39(54)28-16-12-10-13-17-28)68-43-38(64-27(5)53)37(63-26(4)52)35(62-25(3)51)31(66-43)22-59-24(2)50/h9-19,30-38,42-43H,1,20-23H2,2-8H3,(H,47,57)/t30-,31+,32+,33+,34-,35-,36+,37-,38+,42-,43-/m0/s1.

What are the key properties of [(2R,3R,4R,5R,6S)-5-azido-3-benzoyloxy-6-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(prop-2-enoxycarbonylamino)propoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?

[(2R,3R,4R,5R,6S)-5-azido-3-benzoyloxy-6-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(prop-2-enoxycarbonylamino)propoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 970.93 g/mol, XLogP of 3.58, 20 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6S)-5-azido-3-benzoyloxy-6-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(prop-2-enoxycarbonylamino)propoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 23241449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).