[(3aR,4R,6R,7S,7aR)-4-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate

C47H53ClN4O18 — CID 25069286

About [(3aR,4R,6R,7S,7aR)-4-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate

[(3aR,4R,6R,7S,7aR)-4-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate (PubChem CID 25069286) has the molecular formula C47H53ClN4O18 and a molecular weight of 997.40 g/mol. Its IUPAC name is [(3aR,4R,6R,7S,7aR)-4-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate.

Molecular Properties

• Compound Name: [(3aR,4R,6R,7S,7aR)-4-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate
• PubChem CID: 25069286
• Molecular Formula: C47H53ClN4O18
• Molecular Weight: 997.40 g/mol
• Exact Mass: 996.30
• IUPAC Name: [(3aR,4R,6R,7S,7aR)-4-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate
• SMILES: CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OC(=O)CCl)[C@@H]4OC(=O)N(Cc5ccccc5)[C@@H]34)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1N=[N+]=[N-]
• InChI: InChI=1S/C47H53ClN4O18/c1-25(54)61-41-36(30(21-53)63-46(42(41)62-26(2)55)69-39-34(50-51-49)44(58-3)64-32-24-60-43(67-37(32)39)29-17-11-6-12-18-29)68-45-35-40(70-47(57)52(35)20-27-13-7-4-8-14-27)38(66-33(56)19-48)31(65-45)23-59-22-28-15-9-5-10-16-28/h4-18,30-32,34-46,53H,19-24H2,1-3H3/t30-,31-,32-,34-,35-,36+,37+,38-,39-,40-,41+,42-,43+,44+,45-,46+/m1/s1
• InChIKey: PMLYIODLEKGMCN-NNQXSOQVSA-N
• XLogP: 3.98
• TPSA: 260.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.40
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,7S,7aR)-4-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate?

The IUPAC name of [(3aR,4R,6R,7S,7aR)-4-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate (CID 25069286) is [(3aR,4R,6R,7S,7aR)-4-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate.

What is the SMILES notation for [(3aR,4R,6R,7S,7aR)-4-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate?

The canonical SMILES for [(3aR,4R,6R,7S,7aR)-4-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate is CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OC(=O)CCl)[C@@H]4OC(=O)N(Cc5ccccc5)[C@@H]34)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1N=[N+]=[N-].

What is the InChIKey of [(3aR,4R,6R,7S,7aR)-4-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate?

The InChIKey is PMLYIODLEKGMCN-NNQXSOQVSA-N. The full InChI is InChI=1S/C47H53ClN4O18/c1-25(54)61-41-36(30(21-53)63-46(42(41)62-26(2)55)69-39-34(50-51-49)44(58-3)64-32-24-60-43(67-37(32)39)29-17-11-6-12-18-29)68-45-35-40(70-47(57)52(35)20-27-13-7-4-8-14-27)38(66-33(56)19-48)31(65-45)23-59-22-28-15-9-5-10-16-28/h4-18,30-32,34-46,53H,19-24H2,1-3H3/t30-,31-,32-,34-,35-,36+,37+,38-,39-,40-,41+,42-,43+,44+,45-,46+/m1/s1.

What are the key properties of [(3aR,4R,6R,7S,7aR)-4-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate?

[(3aR,4R,6R,7S,7aR)-4-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate has a molecular weight of 997.40 g/mol, XLogP of 3.98, 18 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,7S,7aR)-4-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate is sourced from PubChem (CID 25069286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).