benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,6S)-2-[(2S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxyoxolan-2-yl]oxy-3-hydroxy-6-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate

C73H89N3O19Si — CID 89137005

About benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,6S)-2-[(2S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxyoxolan-2-yl]oxy-3-hydroxy-6-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate

benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,6S)-2-[(2S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxyoxolan-2-yl]oxy-3-hydroxy-6-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (PubChem CID 89137005) has the molecular formula C73H89N3O19Si and a molecular weight of 1340.60 g/mol. Its IUPAC name is benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,6S)-2-[(2S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxyoxolan-2-yl]oxy-3-hydroxy-6-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,6S)-2-[(2S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxyoxolan-2-yl]oxy-3-hydroxy-6-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
• PubChem CID: 89137005
• Molecular Formula: C73H89N3O19Si
• Molecular Weight: 1340.60 g/mol
• Exact Mass: 1339.59
• IUPAC Name: benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,6S)-2-[(2S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxyoxolan-2-yl]oxy-3-hydroxy-6-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
• SMILES: CC[C@@H]1O[C@H](O[C@H]2[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](O[C@H]3[C@H](O[C@H]4O[C@@H]5COC(c6ccccc6)O[C@H]5[C@H](O)[C@H]4NC(=O)OCc4ccccc4)[C@@H](C)CC(NC(=O)OCc4ccccc4)[C@@H]3O)O[C@@H]2CC)[C@H](NC(=O)OCc2ccccc2)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C73H89N3O19Si/c1-7-52-58(78)59(79)55(75-71(82)86-41-46-29-17-10-18-30-46)67(88-52)93-63-53(8-2)89-69(65(63)95-96(73(4,5)6,49-35-23-13-24-36-49)50-37-25-14-26-38-50)94-64-57(77)51(74-70(81)85-40-45-27-15-9-16-28-45)39-44(3)61(64)91-68-56(76-72(83)87-42-47-31-19-11-20-32-47)60(80)62-54(90-68)43-84-66(92-62)48-33-21-12-22-34-48/h9-38,44,51-69,77-80H,7-8,39-43H2,1-6H3,(H,74,81)(H,75,82)(H,76,83)/t44-,51?,52-,53+,54+,55+,56+,57-,58+,59+,60+,61+,62+,63+,64+,65+,66?,67+,68+,69-/m0/s1
• InChIKey: YPFKIXBGSRJWOG-NRUGOQJXSA-N
• XLogP: 7.56
• TPSA: 278.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1340.60
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,6S)-2-[(2S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxyoxolan-2-yl]oxy-3-hydroxy-6-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?

The IUPAC name of benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,6S)-2-[(2S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxyoxolan-2-yl]oxy-3-hydroxy-6-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (CID 89137005) is benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,6S)-2-[(2S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxyoxolan-2-yl]oxy-3-hydroxy-6-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate.

What is the SMILES notation for benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,6S)-2-[(2S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxyoxolan-2-yl]oxy-3-hydroxy-6-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?

The canonical SMILES for benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,6S)-2-[(2S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxyoxolan-2-yl]oxy-3-hydroxy-6-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate is CC[C@@H]1O[C@H](O[C@H]2[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](O[C@H]3[C@H](O[C@H]4O[C@@H]5COC(c6ccccc6)O[C@H]5[C@H](O)[C@H]4NC(=O)OCc4ccccc4)[C@@H](C)CC(NC(=O)OCc4ccccc4)[C@@H]3O)O[C@@H]2CC)[C@H](NC(=O)OCc2ccccc2)[C@@H](O)[C@@H]1O.

What is the InChIKey of benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,6S)-2-[(2S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxyoxolan-2-yl]oxy-3-hydroxy-6-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?

The InChIKey is YPFKIXBGSRJWOG-NRUGOQJXSA-N. The full InChI is InChI=1S/C73H89N3O19Si/c1-7-52-58(78)59(79)55(75-71(82)86-41-46-29-17-10-18-30-46)67(88-52)93-63-53(8-2)89-69(65(63)95-96(73(4,5)6,49-35-23-13-24-36-49)50-37-25-14-26-38-50)94-64-57(77)51(74-70(81)85-40-45-27-15-9-16-28-45)39-44(3)61(64)91-68-56(76-72(83)87-42-47-31-19-11-20-32-47)60(80)62-54(90-68)43-84-66(92-62)48-33-21-12-22-34-48/h9-38,44,51-69,77-80H,7-8,39-43H2,1-6H3,(H,74,81)(H,75,82)(H,76,83)/t44-,51?,52-,53+,54+,55+,56+,57-,58+,59+,60+,61+,62+,63+,64+,65+,66?,67+,68+,69-/m0/s1.

What are the key properties of benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,6S)-2-[(2S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxyoxolan-2-yl]oxy-3-hydroxy-6-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?

benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,6S)-2-[(2S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxyoxolan-2-yl]oxy-3-hydroxy-6-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate has a molecular weight of 1340.60 g/mol, XLogP of 7.56, 22 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,6S)-2-[(2S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-ethyl-4-[(2R,3R,4R,5S,6S)-6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxyoxolan-2-yl]oxy-3-hydroxy-6-methyl-4-(phenylmethoxycarbonylamino)cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate is sourced from PubChem (CID 89137005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).