[(2R,4aR,6S,7S,8S,8aR)-7-acetyloxy-6-[(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-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

C73H69N5O19 — CID 10964320

About [(2R,4aR,6S,7S,8S,8aR)-7-acetyloxy-6-[(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-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

[(2R,4aR,6S,7S,8S,8aR)-7-acetyloxy-6-[(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-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (PubChem CID 10964320) has the molecular formula C73H69N5O19 and a molecular weight of 1320.37 g/mol. Its IUPAC name is [(2R,4aR,6S,7S,8S,8aR)-7-acetyloxy-6-[(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-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

Molecular Properties

• Compound Name: [(2R,4aR,6S,7S,8S,8aR)-7-acetyloxy-6-[(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-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
• PubChem CID: 10964320
• Molecular Formula: C73H69N5O19
• Molecular Weight: 1320.37 g/mol
• Exact Mass: 1319.46
• IUPAC Name: [(2R,4aR,6S,7S,8S,8aR)-7-acetyloxy-6-[(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-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H](O[C@H]3[C@H](OCc4ccccc4)[C@@H](N4C(=O)c5ccccc5C4=O)[C@H](N=[N+]=[N-])O[C@@H]3COCc3ccccc3)O[C@@H]2COCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
• InChI: InChI=1S/C73H69N5O19/c1-43(79)90-64-61-56(42-89-71(95-61)49-30-16-7-17-31-49)94-73(65(64)91-44(2)80)97-60-55(41-86-37-46-24-10-4-11-25-46)93-72(58(63(60)88-39-48-28-14-6-15-29-48)78-69(83)52-34-20-21-35-53(52)70(78)84)96-59-54(40-85-36-45-22-8-3-9-23-45)92-66(75-76-74)57(62(59)87-38-47-26-12-5-13-27-47)77-67(81)50-32-18-19-33-51(50)68(77)82/h3-35,54-66,71-73H,36-42H2,1-2H3/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64+,65+,66-,71-,72+,73+/m1/s1
• InChIKey: NNNSPELSRAAAQC-AFGYSZKHSA-N
• XLogP: 9.15
• TPSA: 277.65 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1320.37
LogP ≤ 5	9.15
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': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,7S,8S,8aR)-7-acetyloxy-6-[(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-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The IUPAC name of [(2R,4aR,6S,7S,8S,8aR)-7-acetyloxy-6-[(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-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (CID 10964320) is [(2R,4aR,6S,7S,8S,8aR)-7-acetyloxy-6-[(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-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

What is the SMILES notation for [(2R,4aR,6S,7S,8S,8aR)-7-acetyloxy-6-[(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-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The canonical SMILES for [(2R,4aR,6S,7S,8S,8aR)-7-acetyloxy-6-[(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-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H](O[C@H]3[C@H](OCc4ccccc4)[C@@H](N4C(=O)c5ccccc5C4=O)[C@H](N=[N+]=[N-])O[C@@H]3COCc3ccccc3)O[C@@H]2COCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12.

What is the InChIKey of [(2R,4aR,6S,7S,8S,8aR)-7-acetyloxy-6-[(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-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The InChIKey is NNNSPELSRAAAQC-AFGYSZKHSA-N. The full InChI is InChI=1S/C73H69N5O19/c1-43(79)90-64-61-56(42-89-71(95-61)49-30-16-7-17-31-49)94-73(65(64)91-44(2)80)97-60-55(41-86-37-46-24-10-4-11-25-46)93-72(58(63(60)88-39-48-28-14-6-15-29-48)78-69(83)52-34-20-21-35-53(52)70(78)84)96-59-54(40-85-36-45-22-8-3-9-23-45)92-66(75-76-74)57(62(59)87-38-47-26-12-5-13-27-47)77-67(81)50-32-18-19-33-51(50)68(77)82/h3-35,54-66,71-73H,36-42H2,1-2H3/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64+,65+,66-,71-,72+,73+/m1/s1.

What are the key properties of [(2R,4aR,6S,7S,8S,8aR)-7-acetyloxy-6-[(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-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

[(2R,4aR,6S,7S,8S,8aR)-7-acetyloxy-6-[(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-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate has a molecular weight of 1320.37 g/mol, XLogP of 9.15, 24 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,6S,7S,8S,8aR)-7-acetyloxy-6-[(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-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is sourced from PubChem (CID 10964320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).