methyl (2S,3S,4R,5S,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-diazido-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate

C68H86N10O16Si — CID 54577253

About methyl (2S,3S,4R,5S,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-diazido-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate

methyl (2S,3S,4R,5S,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-diazido-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate (PubChem CID 54577253) has the molecular formula C68H86N10O16Si and a molecular weight of 1327.58 g/mol. Its IUPAC name is methyl (2S,3S,4R,5S,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-diazido-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4R,5S,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-diazido-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate
• PubChem CID: 54577253
• Molecular Formula: C68H86N10O16Si
• Molecular Weight: 1327.58 g/mol
• Exact Mass: 1326.60
• IUPAC Name: methyl (2S,3S,4R,5S,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-diazido-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@H](O[C@@H]2[C@@H](N=[N+]=[N-])[C@@H](OCCCCCN(Cc3ccccc3)C(=O)OCc3ccccc3)O[C@@H]3CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]23)[C@@H](N=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@@H]1O[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C68H86N10O16Si/c1-67(2,3)95(68(4,5)6)88-44-51-56(94-95)58(54(74-77-71)63(90-51)83-37-25-13-24-36-78(38-45-26-14-8-15-27-45)66(81)87-43-49-34-22-12-23-35-49)91-64-53(73-76-70)52(72-75-69)57(60(93-64)62(80)82-7)92-65-61(86-42-48-32-20-11-21-33-48)59(85-41-47-30-18-10-19-31-47)55(50(39-79)89-65)84-40-46-28-16-9-17-29-46/h8-12,14-23,26-35,50-61,63-65,79H,13,24-25,36-44H2,1-7H3/t50-,51-,52-,53+,54-,55-,56-,57+,58-,59+,60+,61-,63+,64-,65-/m1/s1
• InChIKey: NGSFWSPYQNLXKK-ADGPYPDVSA-N
• XLogP: 12.37
• TPSA: 323.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1327.58
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5S,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-diazido-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4R,5S,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-diazido-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate (CID 54577253) is methyl (2S,3S,4R,5S,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-diazido-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4R,5S,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-diazido-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4R,5S,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-diazido-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](O[C@@H]2[C@@H](N=[N+]=[N-])[C@@H](OCCCCCN(Cc3ccccc3)C(=O)OCc3ccccc3)O[C@@H]3CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]23)[C@@H](N=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@@H]1O[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of methyl (2S,3S,4R,5S,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-diazido-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate?

The InChIKey is NGSFWSPYQNLXKK-ADGPYPDVSA-N. The full InChI is InChI=1S/C68H86N10O16Si/c1-67(2,3)95(68(4,5)6)88-44-51-56(94-95)58(54(74-77-71)63(90-51)83-37-25-13-24-36-78(38-45-26-14-8-15-27-45)66(81)87-43-49-34-22-12-23-35-49)91-64-53(73-76-70)52(72-75-69)57(60(93-64)62(80)82-7)92-65-61(86-42-48-32-20-11-21-33-48)59(85-41-47-30-18-10-19-31-47)55(50(39-79)89-65)84-40-46-28-16-9-17-29-46/h8-12,14-23,26-35,50-61,63-65,79H,13,24-25,36-44H2,1-7H3/t50-,51-,52-,53+,54-,55-,56-,57+,58-,59+,60+,61-,63+,64-,65-/m1/s1.

What are the key properties of methyl (2S,3S,4R,5S,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-diazido-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate?

methyl (2S,3S,4R,5S,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-diazido-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate has a molecular weight of 1327.58 g/mol, XLogP of 12.37, 29 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4R,5S,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-diazido-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 54577253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).