benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(2R,3S,5R,6S)-2-[(2R,3R,5R,6R)-6-(aminomethyl)-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-5-[(3-hydroxy-1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]-3-(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

C74H85N7O24 — CID 88576436

About benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(2R,3S,5R,6S)-2-[(2R,3R,5R,6R)-6-(aminomethyl)-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-5-[(3-hydroxy-1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]-3-(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-[(2R,3S,5R,6S)-2-[(2R,3R,5R,6R)-6-(aminomethyl)-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-5-[(3-hydroxy-1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]-3-(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 88576436) has the molecular formula C74H85N7O24 and a molecular weight of 1456.52 g/mol. Its IUPAC name is benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(2R,3S,5R,6S)-2-[(2R,3R,5R,6R)-6-(aminomethyl)-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-5-[(3-hydroxy-1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]-3-(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-[(2R,3S,5R,6S)-2-[(2R,3R,5R,6R)-6-(aminomethyl)-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-5-[(3-hydroxy-1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]-3-(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: 88576436
• Molecular Formula: C74H85N7O24
• Molecular Weight: 1456.52 g/mol
• Exact Mass: 1455.56
• IUPAC Name: benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(2R,3S,5R,6S)-2-[(2R,3R,5R,6R)-6-(aminomethyl)-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-5-[(3-hydroxy-1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]-3-(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: NC[C@H]1O[C@H](O[C@H]2C(O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H]5CN(C(=O)OCc6ccccc6)C(c6ccccc6)O[C@H]5[C@H](O)[C@H]4NC(=O)OCc4ccccc4)[C@H]3O)[C@@H](O)[C@H](NC(=O)C3(O)CN(C(=O)OCc4ccccc4)C3)C[C@@H]2NC(=O)OCc2ccccc2)[C@H](NC(=O)OCc2ccccc2)C[C@H]1O
• InChI: InChI=1S/C74H85N7O24/c75-33-53-52(83)32-51(78-70(89)95-37-44-21-9-2-10-22-44)65(99-53)103-60-50(77-69(88)94-36-43-19-7-1-8-20-43)31-49(76-68(87)74(93)41-80(42-74)72(91)97-39-46-25-13-4-14-26-46)57(84)63(60)105-67-59(86)62(55(35-82)101-67)104-66-56(79-71(90)96-38-45-23-11-3-12-24-45)58(85)61-54(100-66)34-81(64(102-61)48-29-17-6-18-30-48)73(92)98-40-47-27-15-5-16-28-47/h1-30,49-67,82-86,93H,31-42,75H2,(H,76,87)(H,77,88)(H,78,89)(H,79,90)/t49-,50+,51-,52-,53-,54+,55-,56-,57+,58-,59-,60-,61-,62-,63?,64?,65-,66-,67+/m1/s1
• InChIKey: FQLRVHJENLPMSL-IRDZGNKUSA-N
• XLogP: 2.99
• TPSA: 415.18 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1456.52
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(2R,3S,5R,6S)-2-[(2R,3R,5R,6R)-6-(aminomethyl)-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-5-[(3-hydroxy-1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]-3-(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-[(2R,3S,5R,6S)-2-[(2R,3R,5R,6R)-6-(aminomethyl)-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-5-[(3-hydroxy-1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]-3-(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 88576436) is benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(2R,3S,5R,6S)-2-[(2R,3R,5R,6R)-6-(aminomethyl)-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-5-[(3-hydroxy-1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]-3-(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-[(2R,3S,5R,6S)-2-[(2R,3R,5R,6R)-6-(aminomethyl)-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-5-[(3-hydroxy-1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]-3-(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-[(2R,3S,5R,6S)-2-[(2R,3R,5R,6R)-6-(aminomethyl)-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-5-[(3-hydroxy-1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]-3-(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 NC[C@H]1O[C@H](O[C@H]2C(O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H]5CN(C(=O)OCc6ccccc6)C(c6ccccc6)O[C@H]5[C@H](O)[C@H]4NC(=O)OCc4ccccc4)[C@H]3O)[C@@H](O)[C@H](NC(=O)C3(O)CN(C(=O)OCc4ccccc4)C3)C[C@@H]2NC(=O)OCc2ccccc2)[C@H](NC(=O)OCc2ccccc2)C[C@H]1O.

What is the InChIKey of benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(2R,3S,5R,6S)-2-[(2R,3R,5R,6R)-6-(aminomethyl)-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-5-[(3-hydroxy-1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]-3-(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 FQLRVHJENLPMSL-IRDZGNKUSA-N. The full InChI is InChI=1S/C74H85N7O24/c75-33-53-52(83)32-51(78-70(89)95-37-44-21-9-2-10-22-44)65(99-53)103-60-50(77-69(88)94-36-43-19-7-1-8-20-43)31-49(76-68(87)74(93)41-80(42-74)72(91)97-39-46-25-13-4-14-26-46)57(84)63(60)105-67-59(86)62(55(35-82)101-67)104-66-56(79-71(90)96-38-45-23-11-3-12-24-45)58(85)61-54(100-66)34-81(64(102-61)48-29-17-6-18-30-48)73(92)98-40-47-27-15-5-16-28-47/h1-30,49-67,82-86,93H,31-42,75H2,(H,76,87)(H,77,88)(H,78,89)(H,79,90)/t49-,50+,51-,52-,53-,54+,55-,56-,57+,58-,59-,60-,61-,62-,63?,64?,65-,66-,67+/m1/s1.

What are the key properties of benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(2R,3S,5R,6S)-2-[(2R,3R,5R,6R)-6-(aminomethyl)-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-5-[(3-hydroxy-1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]-3-(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-[(2R,3S,5R,6S)-2-[(2R,3R,5R,6R)-6-(aminomethyl)-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-5-[(3-hydroxy-1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]-3-(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 1456.52 g/mol, XLogP of 2.99, 24 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4aS,6R,7R,8R,8aS)-6-[(2R,3S,4R,5S)-5-[(2R,3S,5R,6S)-2-[(2R,3R,5R,6R)-6-(aminomethyl)-5-hydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-6-hydroxy-5-[(3-hydroxy-1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]-3-(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 88576436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).