[(1R,3R,5S,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-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] 2-chloroacetate

C73H67Cl2N5O19 — CID 25269338

About [(1R,3R,5S,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-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] 2-chloroacetate

[(1R,3R,5S,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-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] 2-chloroacetate (PubChem CID 25269338) has the molecular formula C73H67Cl2N5O19 and a molecular weight of 1389.26 g/mol. Its IUPAC name is [(1R,3R,5S,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-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] 2-chloroacetate.

Molecular Properties

• Compound Name: [(1R,3R,5S,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-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] 2-chloroacetate
• PubChem CID: 25269338
• Molecular Formula: C73H67Cl2N5O19
• Molecular Weight: 1389.26 g/mol
• Exact Mass: 1387.38
• IUPAC Name: [(1R,3R,5S,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-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] 2-chloroacetate
• SMILES: [N-]=[N+]=N[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O[C@]3(CCl)O[C@H]4O[C@@H]5CO[C@@H](c6ccccc6)O[C@H]5[C@H](OC(=O)CCl)[C@H]4O3)[C@H](OCc3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C73H67Cl2N5O19/c74-34-55(81)94-63-59-54(41-90-70(95-59)47-28-14-5-15-29-47)93-72-64(63)98-73(42-75,99-72)97-60-53(40-87-36-44-22-8-2-9-23-44)92-71(57(62(60)89-38-46-26-12-4-13-27-46)80-68(84)50-32-18-19-33-51(50)69(80)85)96-58-52(39-86-35-43-20-6-1-7-21-43)91-65(77-78-76)56(61(58)88-37-45-24-10-3-11-25-45)79-66(82)48-30-16-17-31-49(48)67(79)83/h1-33,52-54,56-65,70-72H,34-42H2/t52-,53-,54-,56-,57-,58-,59-,60-,61-,62-,63+,64-,65-,70-,71+,72-,73+/m1/s1
• InChIKey: XJPXQVXMSNCWFN-CEUUBYDVSA-N
• XLogP: 9.75
• TPSA: 269.81 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1389.26
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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,5S,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-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] 2-chloroacetate?

The IUPAC name of [(1R,3R,5S,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-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] 2-chloroacetate (CID 25269338) is [(1R,3R,5S,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-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] 2-chloroacetate.

What is the SMILES notation for [(1R,3R,5S,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-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] 2-chloroacetate?

The canonical SMILES for [(1R,3R,5S,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-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] 2-chloroacetate is [N-]=[N+]=N[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O[C@]3(CCl)O[C@H]4O[C@@H]5CO[C@@H](c6ccccc6)O[C@H]5[C@H](OC(=O)CCl)[C@H]4O3)[C@H](OCc3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O.

What is the InChIKey of [(1R,3R,5S,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-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] 2-chloroacetate?

The InChIKey is XJPXQVXMSNCWFN-CEUUBYDVSA-N. The full InChI is InChI=1S/C73H67Cl2N5O19/c74-34-55(81)94-63-59-54(41-90-70(95-59)47-28-14-5-15-29-47)93-72-64(63)98-73(42-75,99-72)97-60-53(40-87-36-44-22-8-2-9-23-44)92-71(57(62(60)89-38-46-26-12-4-13-27-46)80-68(84)50-32-18-19-33-51(50)69(80)85)96-58-52(39-86-35-43-20-6-1-7-21-43)91-65(77-78-76)56(61(58)88-37-45-24-10-3-11-25-45)79-66(82)48-30-16-17-31-49(48)67(79)83/h1-33,52-54,56-65,70-72H,34-42H2/t52-,53-,54-,56-,57-,58-,59-,60-,61-,62-,63+,64-,65-,70-,71+,72-,73+/m1/s1.

What are the key properties of [(1R,3R,5S,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-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] 2-chloroacetate?

[(1R,3R,5S,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-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] 2-chloroacetate has a molecular weight of 1389.26 g/mol, XLogP of 9.75, 25 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,5S,7R,8S,9R,11R)-5-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-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] 2-chloroacetate is sourced from PubChem (CID 25269338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).