[(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate

C57H68N8O20 — CID 167542613

About [(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate

[(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate (PubChem CID 167542613) has the molecular formula C57H68N8O20 and a molecular weight of 1185.21 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate
• PubChem CID: 167542613
• Molecular Formula: C57H68N8O20
• Molecular Weight: 1185.21 g/mol
• Exact Mass: 1184.45
• IUPAC Name: [(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@H]3OC(=O)C[C@@H]3C[C@H](C)[C@H]2O[C@H]2O[C@H](CN(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2NC(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H]1O[C@H]1O[C@@H](CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N=[N+]=[N-]
• InChI: InChI=1S/C57H68N8O20/c1-31-23-39-24-44(70)82-47(39)51(85-55-52(78-35(5)69)49(43(81-55)30-73-32(2)66)84-54-45(62-64-59)50(77-34(4)68)48(76-33(3)67)42(80-54)25-60-63-58)46(31)83-53-41(61-56(71)74-28-37-17-11-7-12-18-37)22-21-40(79-53)27-65(26-36-15-9-6-10-16-36)57(72)75-29-38-19-13-8-14-20-38/h6-20,31,39-43,45-55H,21-30H2,1-5H3,(H,61,71)/t31-,39-,40-,41+,42-,43+,45+,46+,47-,48+,49+,50+,51-,52+,53+,54+,55-/m0/s1
• InChIKey: PSQDNYLBIOTGRX-YMXOYHNDSA-N
• XLogP: 6.55
• TPSA: 352.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.21
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate (CID 167542613) is [(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@H]3OC(=O)C[C@@H]3C[C@H](C)[C@H]2O[C@H]2O[C@H](CN(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2NC(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H]1O[C@H]1O[C@@H](CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N=[N+]=[N-].

What is the InChIKey of [(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate?

The InChIKey is PSQDNYLBIOTGRX-YMXOYHNDSA-N. The full InChI is InChI=1S/C57H68N8O20/c1-31-23-39-24-44(70)82-47(39)51(85-55-52(78-35(5)69)49(43(81-55)30-73-32(2)66)84-54-45(62-64-59)50(77-34(4)68)48(76-33(3)67)42(80-54)25-60-63-58)46(31)83-53-41(61-56(71)74-28-37-17-11-7-12-18-37)22-21-40(79-53)27-65(26-36-15-9-6-10-16-36)57(72)75-29-38-19-13-8-14-20-38/h6-20,31,39-43,45-55H,21-30H2,1-5H3,(H,61,71)/t31-,39-,40-,41+,42-,43+,45+,46+,47-,48+,49+,50+,51-,52+,53+,54+,55-/m0/s1.

What are the key properties of [(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate?

[(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate has a molecular weight of 1185.21 g/mol, XLogP of 6.55, 23 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-acetyloxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 167542613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).