benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-[[2-hydroxyethyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate

C80H96FN9O25 — CID 88572826

About benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-[[2-hydroxyethyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate

benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-[[2-hydroxyethyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate (PubChem CID 88572826) has the molecular formula C80H96FN9O25 and a molecular weight of 1602.68 g/mol. Its IUPAC name is benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-[[2-hydroxyethyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-[[2-hydroxyethyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate
• PubChem CID: 88572826
• Molecular Formula: C80H96FN9O25
• Molecular Weight: 1602.68 g/mol
• Exact Mass: 1601.65
• IUPAC Name: benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-[[2-hydroxyethyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate
• SMILES: CCCCO[C@H](C(=O)N[C@@H]1C[C@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2O[C@H](CN(CCO)C(=O)OCc3ccccc3)[C@@H](O)C[C@H]2NC(=O)OCc2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H]4CN(C(=O)OCc5ccccc5)C(c5ccccc5)O[C@H]4[C@H](O)[C@H]3NC(=O)OCc3ccccc3)[C@H]2O)[C@H]1O)[C@H](F)CN=[N+]=[N-]
• InChI: InChI=1S/C80H96FN9O25/c1-2-3-36-103-66(54(81)39-83-88-82)71(97)84-55-37-56(85-76(98)104-43-48-22-10-4-11-23-48)67(113-73-57(86-77(99)105-44-49-24-12-5-13-25-49)38-58(93)59(109-73)40-89(34-35-91)79(101)107-46-51-28-16-7-17-29-51)70(63(55)94)115-75-65(96)69(61(42-92)111-75)114-74-62(87-78(100)106-45-50-26-14-6-15-27-50)64(95)68-60(110-74)41-90(72(112-68)53-32-20-9-21-33-53)80(102)108-47-52-30-18-8-19-31-52/h4-33,54-70,72-75,91-96H,2-3,34-47H2,1H3,(H,84,97)(H,85,98)(H,86,99)(H,87,100)/t54-,55-,56+,57-,58+,59-,60+,61-,62-,63+,64-,65-,66+,67-,68-,69-,70-,72?,73-,74-,75+/m1/s1
• InChIKey: JGFSATJMOYVYEV-DNWZEMJFSA-N
• XLogP: 6.12
• TPSA: 447.15 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 34
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1602.68
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-[[2-hydroxyethyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate?

The IUPAC name of benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-[[2-hydroxyethyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate (CID 88572826) is benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-[[2-hydroxyethyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate.

What is the SMILES notation for benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-[[2-hydroxyethyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate?

The canonical SMILES for benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-[[2-hydroxyethyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate is CCCCO[C@H](C(=O)N[C@@H]1C[C@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2O[C@H](CN(CCO)C(=O)OCc3ccccc3)[C@@H](O)C[C@H]2NC(=O)OCc2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H]4CN(C(=O)OCc5ccccc5)C(c5ccccc5)O[C@H]4[C@H](O)[C@H]3NC(=O)OCc3ccccc3)[C@H]2O)[C@H]1O)[C@H](F)CN=[N+]=[N-].

What is the InChIKey of benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-[[2-hydroxyethyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate?

The InChIKey is JGFSATJMOYVYEV-DNWZEMJFSA-N. The full InChI is InChI=1S/C80H96FN9O25/c1-2-3-36-103-66(54(81)39-83-88-82)71(97)84-55-37-56(85-76(98)104-43-48-22-10-4-11-23-48)67(113-73-57(86-77(99)105-44-49-24-12-5-13-25-49)38-58(93)59(109-73)40-89(34-35-91)79(101)107-46-51-28-16-7-17-29-51)70(63(55)94)115-75-65(96)69(61(42-92)111-75)114-74-62(87-78(100)106-45-50-26-14-6-15-27-50)64(95)68-60(110-74)41-90(72(112-68)53-32-20-9-21-33-53)80(102)108-47-52-30-18-8-19-31-52/h4-33,54-70,72-75,91-96H,2-3,34-47H2,1H3,(H,84,97)(H,85,98)(H,86,99)(H,87,100)/t54-,55-,56+,57-,58+,59-,60+,61-,62-,63+,64-,65-,66+,67-,68-,69-,70-,72?,73-,74-,75+/m1/s1.

What are the key properties of benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-[[2-hydroxyethyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate?

benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-[[2-hydroxyethyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate has a molecular weight of 1602.68 g/mol, XLogP of 6.12, 34 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3R,5S,6R)-3-[[(2R,3R)-4-azido-2-butoxy-3-fluorobutanoyl]amino]-2-hydroxy-6-[(2R,3R,5S,6R)-5-hydroxy-6-[[2-hydroxyethyl(phenylmethoxycarbonyl)amino]methyl]-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate is sourced from PubChem (CID 88572826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).