[(4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate

C62H56N6O20 — CID 101176654

About [(4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate

[(4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate (PubChem CID 101176654) has the molecular formula C62H56N6O20 and a molecular weight of 1205.15 g/mol. Its IUPAC name is [(4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [(4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate
• PubChem CID: 101176654
• Molecular Formula: C62H56N6O20
• Molecular Weight: 1205.15 g/mol
• Exact Mass: 1204.35
• IUPAC Name: [(4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate
• SMILES: [N-]=[N+]=N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O[C@@H]3O[C@@H]4COC(c5ccccc5)O[C@H]4[C@H](OCc4ccccc4)[C@H]3OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](O)[C@H]2N2C(=O)c3ccccc3C2=O)[C@H](O)[C@H]1N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C62H56N6O20/c63-65-64-54-45(66-55(72)38-20-10-11-21-39(38)56(66)73)47(70)49(42(28-69)82-54)86-61-46(67-57(74)40-22-12-13-23-41(40)58(67)75)48(71)50(43(83-61)31-79-29-33-14-4-1-5-15-33)87-62-53(85-59(76)35-24-26-37(27-25-35)68(77)78)52(80-30-34-16-6-2-7-17-34)51-44(84-62)32-81-60(88-51)36-18-8-3-9-19-36/h1-27,42-54,60-62,69-71H,28-32H2/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52+,53-,54-,60?,61+,62+/m1/s1
• InChIKey: FQDYGYKLMTZYKP-JBVICZNLSA-N
• XLogP: 5.34
• TPSA: 336.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.15
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate?

The IUPAC name of [(4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate (CID 101176654) is [(4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate.

What is the SMILES notation for [(4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate?

The canonical SMILES for [(4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate is [N-]=[N+]=N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O[C@@H]3O[C@@H]4COC(c5ccccc5)O[C@H]4[C@H](OCc4ccccc4)[C@H]3OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](O)[C@H]2N2C(=O)c3ccccc3C2=O)[C@H](O)[C@H]1N1C(=O)c2ccccc2C1=O.

What is the InChIKey of [(4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate?

The InChIKey is FQDYGYKLMTZYKP-JBVICZNLSA-N. The full InChI is InChI=1S/C62H56N6O20/c63-65-64-54-45(66-55(72)38-20-10-11-21-39(38)56(66)73)47(70)49(42(28-69)82-54)86-61-46(67-57(74)40-22-12-13-23-41(40)58(67)75)48(71)50(43(83-61)31-79-29-33-14-4-1-5-15-33)87-62-53(85-59(76)35-24-26-37(27-25-35)68(77)78)52(80-30-34-16-6-2-7-17-34)51-44(84-62)32-81-60(88-51)36-18-8-3-9-19-36/h1-27,42-54,60-62,69-71H,28-32H2/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52+,53-,54-,60?,61+,62+/m1/s1.

What are the key properties of [(4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate?

[(4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate has a molecular weight of 1205.15 g/mol, XLogP of 5.34, 19 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate is sourced from PubChem (CID 101176654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).