[(1R,3R,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(chloromethyl)-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-yl] N-phenylcarbamate

C78H71ClN6O20 — CID 66561957

About [(1R,3R,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(chloromethyl)-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-yl] N-phenylcarbamate

[(1R,3R,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(chloromethyl)-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-yl] N-phenylcarbamate (PubChem CID 66561957) has the molecular formula C78H71ClN6O20 and a molecular weight of 1447.90 g/mol. Its IUPAC name is [(1R,3R,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(chloromethyl)-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-yl] N-phenylcarbamate.

Molecular Properties

• Compound Name: [(1R,3R,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(chloromethyl)-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-yl] N-phenylcarbamate
• PubChem CID: 66561957
• Molecular Formula: C78H71ClN6O20
• Molecular Weight: 1447.90 g/mol
• Exact Mass: 1446.44
• IUPAC Name: [(1R,3R,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(chloromethyl)-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-yl] N-phenylcarbamate
• SMILES: COc1ccc(OC[C@H]2O[C@@H](N=[N+]=[N-])[C@H](N3C(=O)c4ccccc4C3=O)[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OC3(CCl)O[C@H]4O[C@@H]5CO[C@@H](c6ccccc6)O[C@H]5[C@H](OC(=O)Nc5ccccc5)[C@H]4O3)[C@H](OCc3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)cc1
• InChI: InChI=1S/C78H71ClN6O20/c1-91-51-35-37-52(38-36-51)93-43-58-62(65(94-40-47-23-9-3-10-24-47)60(69(97-58)82-83-80)84-70(86)53-31-17-18-32-54(53)71(84)87)101-75-61(85-72(88)55-33-19-20-34-56(55)73(85)89)66(95-41-48-25-11-4-12-26-48)64(57(98-75)42-92-39-46-21-7-2-8-22-46)103-78(45-79)104-68-67(102-77(90)81-50-29-15-6-16-30-50)63-59(99-76(68)105-78)44-96-74(100-63)49-27-13-5-14-28-49/h2-38,57-69,74-76H,39-45H2,1H3,(H,81,90)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67+,68-,69-,74-,75+,76-,78?/m1/s1
• InChIKey: BTLHBXIETQJVJE-XKXBSNAOSA-N
• XLogP: 11.09
• TPSA: 291.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1447.90
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(chloromethyl)-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-yl] N-phenylcarbamate?

The IUPAC name of [(1R,3R,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(chloromethyl)-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-yl] N-phenylcarbamate (CID 66561957) is [(1R,3R,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(chloromethyl)-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-yl] N-phenylcarbamate.

What is the SMILES notation for [(1R,3R,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(chloromethyl)-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-yl] N-phenylcarbamate?

The canonical SMILES for [(1R,3R,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(chloromethyl)-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-yl] N-phenylcarbamate is COc1ccc(OC[C@H]2O[C@@H](N=[N+]=[N-])[C@H](N3C(=O)c4ccccc4C3=O)[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OC3(CCl)O[C@H]4O[C@@H]5CO[C@@H](c6ccccc6)O[C@H]5[C@H](OC(=O)Nc5ccccc5)[C@H]4O3)[C@H](OCc3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)cc1.

What is the InChIKey of [(1R,3R,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(chloromethyl)-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-yl] N-phenylcarbamate?

The InChIKey is BTLHBXIETQJVJE-XKXBSNAOSA-N. The full InChI is InChI=1S/C78H71ClN6O20/c1-91-51-35-37-52(38-36-51)93-43-58-62(65(94-40-47-23-9-3-10-24-47)60(69(97-58)82-83-80)84-70(86)53-31-17-18-32-54(53)71(84)87)101-75-61(85-72(88)55-33-19-20-34-56(55)73(85)89)66(95-41-48-25-11-4-12-26-48)64(57(98-75)42-92-39-46-21-7-2-8-22-46)103-78(45-79)104-68-67(102-77(90)81-50-29-15-6-16-30-50)63-59(99-76(68)105-78)44-96-74(100-63)49-27-13-5-14-28-49/h2-38,57-69,74-76H,39-45H2,1H3,(H,81,90)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67+,68-,69-,74-,75+,76-,78?/m1/s1.

What are the key properties of [(1R,3R,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(chloromethyl)-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-yl] N-phenylcarbamate?

[(1R,3R,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(chloromethyl)-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-yl] N-phenylcarbamate has a molecular weight of 1447.90 g/mol, XLogP of 11.09, 25 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxyoxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(chloromethyl)-11-phenyl-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecan-8-yl] N-phenylcarbamate is sourced from PubChem (CID 66561957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).