[(2R,3R,4R,5S)-5-[[(3aR,5S,6R,7S,7aS)-6-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-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

C55H66N10O20 — CID 166506763

About [(2R,3R,4R,5S)-5-[[(3aR,5S,6R,7S,7aS)-6-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-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-[[(3aR,5S,6R,7S,7aS)-6-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-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 166506763) has the molecular formula C55H66N10O20 and a molecular weight of 1187.18 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-[[(3aR,5S,6R,7S,7aS)-6-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-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-[[(3aR,5S,6R,7S,7aS)-6-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-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: 166506763
• Molecular Formula: C55H66N10O20
• Molecular Weight: 1187.18 g/mol
• Exact Mass: 1186.45
• IUPAC Name: [(2R,3R,4R,5S)-5-[[(3aR,5S,6R,7S,7aS)-6-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-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)N[C@@H]3C[C@H](NC(=O)OCc3ccccc3)[C@H]2O[C@H]2O[C@H](CN(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2N)[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)C1N=[N+]=[N-]
• InChI: InChI=1S/C55H66N10O20/c1-29(66)73-28-41-46(83-51-42(62-64-58)47(77-31(3)68)45(76-30(2)67)40(80-51)23-59-63-57)49(78-32(4)69)52(81-41)84-48-43(38(22-39-44(48)85-54(71)61-39)60-53(70)74-26-34-16-10-6-11-17-34)82-50-37(56)21-20-36(79-50)25-65(24-33-14-8-5-9-15-33)55(72)75-27-35-18-12-7-13-19-35/h5-19,36-52H,20-28,56H2,1-4H3,(H,60,70)(H,61,71)/t36-,37+,38-,39+,40-,41+,42?,43+,44-,45+,46+,47+,48-,49+,50+,51+,52-/m0/s1
• InChIKey: IMRJUDAFAUZYON-LRLKAQJZSA-N
• XLogP: 4.79
• TPSA: 390.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1187.18
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

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-[[(3aR,5S,6R,7S,7aS)-6-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-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-[[(3aR,5S,6R,7S,7aS)-6-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-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 166506763) is [(2R,3R,4R,5S)-5-[[(3aR,5S,6R,7S,7aS)-6-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-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-[[(3aR,5S,6R,7S,7aS)-6-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-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-[[(3aR,5S,6R,7S,7aS)-6-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-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)N[C@@H]3C[C@H](NC(=O)OCc3ccccc3)[C@H]2O[C@H]2O[C@H](CN(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2N)[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)C1N=[N+]=[N-].

What is the InChIKey of [(2R,3R,4R,5S)-5-[[(3aR,5S,6R,7S,7aS)-6-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-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 IMRJUDAFAUZYON-LRLKAQJZSA-N. The full InChI is InChI=1S/C55H66N10O20/c1-29(66)73-28-41-46(83-51-42(62-64-58)47(77-31(3)68)45(76-30(2)67)40(80-51)23-59-63-57)49(78-32(4)69)52(81-41)84-48-43(38(22-39-44(48)85-54(71)61-39)60-53(70)74-26-34-16-10-6-11-17-34)82-50-37(56)21-20-36(79-50)25-65(24-33-14-8-5-9-15-33)55(72)75-27-35-18-12-7-13-19-35/h5-19,36-52H,20-28,56H2,1-4H3,(H,60,70)(H,61,71)/t36-,37+,38-,39+,40-,41+,42?,43+,44-,45+,46+,47+,48-,49+,50+,51+,52-/m0/s1.

What are the key properties of [(2R,3R,4R,5S)-5-[[(3aR,5S,6R,7S,7aS)-6-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-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-[[(3aR,5S,6R,7S,7aS)-6-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-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 1187.18 g/mol, XLogP of 4.79, 23 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-5-[[(3aR,5S,6R,7S,7aS)-6-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-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 166506763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).