[(4aR,6R,7R,8R,8aS)-7-acetamido-6-bis(phenylmethoxy)phosphoryloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-phenylmethoxytetradecanoate

C50H64NO11P — CID 169432580

About [(4aR,6R,7R,8R,8aS)-7-acetamido-6-bis(phenylmethoxy)phosphoryloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-phenylmethoxytetradecanoate

[(4aR,6R,7R,8R,8aS)-7-acetamido-6-bis(phenylmethoxy)phosphoryloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-phenylmethoxytetradecanoate (PubChem CID 169432580) has the molecular formula C50H64NO11P and a molecular weight of 886.03 g/mol. Its IUPAC name is [(4aR,6R,7R,8R,8aS)-7-acetamido-6-bis(phenylmethoxy)phosphoryloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-phenylmethoxytetradecanoate.

Molecular Properties

• Compound Name: [(4aR,6R,7R,8R,8aS)-7-acetamido-6-bis(phenylmethoxy)phosphoryloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-phenylmethoxytetradecanoate
• PubChem CID: 169432580
• Molecular Formula: C50H64NO11P
• Molecular Weight: 886.03 g/mol
• Exact Mass: 885.42
• IUPAC Name: [(4aR,6R,7R,8R,8aS)-7-acetamido-6-bis(phenylmethoxy)phosphoryloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-phenylmethoxytetradecanoate
• SMILES: CCCCCCCCCCC[C@H](CC(=O)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@@H]12)OCc1ccccc1
• InChI: InChI=1S/C50H64NO11P/c1-3-4-5-6-7-8-9-10-23-32-43(55-34-39-24-15-11-16-25-39)33-45(53)60-48-46(51-38(2)52)50(59-44-37-56-49(61-47(44)48)42-30-21-14-22-31-42)62-63(54,57-35-40-26-17-12-18-27-40)58-36-41-28-19-13-20-29-41/h11-22,24-31,43-44,46-50H,3-10,23,32-37H2,1-2H3,(H,51,52)/t43-,44-,46-,47-,48-,49?,50-/m1/s1
• InChIKey: IQOIXVIXULVSOS-LCXIMRDUSA-N
• XLogP: 10.70
• TPSA: 137.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.03
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7R,8R,8aS)-7-acetamido-6-bis(phenylmethoxy)phosphoryloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-phenylmethoxytetradecanoate?

The IUPAC name of [(4aR,6R,7R,8R,8aS)-7-acetamido-6-bis(phenylmethoxy)phosphoryloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-phenylmethoxytetradecanoate (CID 169432580) is [(4aR,6R,7R,8R,8aS)-7-acetamido-6-bis(phenylmethoxy)phosphoryloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-phenylmethoxytetradecanoate.

What is the SMILES notation for [(4aR,6R,7R,8R,8aS)-7-acetamido-6-bis(phenylmethoxy)phosphoryloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-phenylmethoxytetradecanoate?

The canonical SMILES for [(4aR,6R,7R,8R,8aS)-7-acetamido-6-bis(phenylmethoxy)phosphoryloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-phenylmethoxytetradecanoate is CCCCCCCCCCC[C@H](CC(=O)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@@H]12)OCc1ccccc1.

What is the InChIKey of [(4aR,6R,7R,8R,8aS)-7-acetamido-6-bis(phenylmethoxy)phosphoryloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-phenylmethoxytetradecanoate?

The InChIKey is IQOIXVIXULVSOS-LCXIMRDUSA-N. The full InChI is InChI=1S/C50H64NO11P/c1-3-4-5-6-7-8-9-10-23-32-43(55-34-39-24-15-11-16-25-39)33-45(53)60-48-46(51-38(2)52)50(59-44-37-56-49(61-47(44)48)42-30-21-14-22-31-42)62-63(54,57-35-40-26-17-12-18-27-40)58-36-41-28-19-13-20-29-41/h11-22,24-31,43-44,46-50H,3-10,23,32-37H2,1-2H3,(H,51,52)/t43-,44-,46-,47-,48-,49?,50-/m1/s1.

What are the key properties of [(4aR,6R,7R,8R,8aS)-7-acetamido-6-bis(phenylmethoxy)phosphoryloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-phenylmethoxytetradecanoate?

[(4aR,6R,7R,8R,8aS)-7-acetamido-6-bis(phenylmethoxy)phosphoryloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-phenylmethoxytetradecanoate has a molecular weight of 886.03 g/mol, XLogP of 10.70, 26 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6R,7R,8R,8aS)-7-acetamido-6-bis(phenylmethoxy)phosphoryloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-phenylmethoxytetradecanoate is sourced from PubChem (CID 169432580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).