[(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl] 9H-fluoren-9-ylmethyl phosphate

C43H39NO11P- — CID 23280427

About [(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl] 9H-fluoren-9-ylmethyl phosphate

[(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl] 9H-fluoren-9-ylmethyl phosphate (PubChem CID 23280427) has the molecular formula C43H39NO11P- and a molecular weight of 776.76 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl] 9H-fluoren-9-ylmethyl phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl] 9H-fluoren-9-ylmethyl phosphate
• PubChem CID: 23280427
• Molecular Formula: C43H39NO11P-
• Molecular Weight: 776.76 g/mol
• Exact Mass: 776.23
• IUPAC Name: [(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl] 9H-fluoren-9-ylmethyl phosphate
• SMILES: CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@@H](OP(=O)([O-])OCC2c3ccccc3-c3ccccc32)[C@@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C43H40NO11P/c1-28(45)44-38-40(54-42(47)31-19-9-4-10-20-31)39(55-56(48,49)52-26-36-34-23-13-11-21-32(34)33-22-12-14-24-35(33)36)37(27-50-41(46)30-17-7-3-8-18-30)53-43(38)51-25-29-15-5-2-6-16-29/h2-24,36-40,43H,25-27H2,1H3,(H,44,45)(H,48,49)/p-1/t37-,38-,39-,40-,43+/m1/s1
• InChIKey: ZMKYVOXKWKCTSC-GDNVKHTBSA-M
• XLogP: 6.20
• TPSA: 158.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.76
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl] 9H-fluoren-9-ylmethyl phosphate?

The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl] 9H-fluoren-9-ylmethyl phosphate (CID 23280427) is [(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl] 9H-fluoren-9-ylmethyl phosphate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl] 9H-fluoren-9-ylmethyl phosphate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl] 9H-fluoren-9-ylmethyl phosphate is CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@@H](OP(=O)([O-])OCC2c3ccccc3-c3ccccc32)[C@@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl] 9H-fluoren-9-ylmethyl phosphate?

The InChIKey is ZMKYVOXKWKCTSC-GDNVKHTBSA-M. The full InChI is InChI=1S/C43H40NO11P/c1-28(45)44-38-40(54-42(47)31-19-9-4-10-20-31)39(55-56(48,49)52-26-36-34-23-13-11-21-32(34)33-22-12-14-24-35(33)36)37(27-50-41(46)30-17-7-3-8-18-30)53-43(38)51-25-29-15-5-2-6-16-29/h2-24,36-40,43H,25-27H2,1H3,(H,44,45)(H,48,49)/p-1/t37-,38-,39-,40-,43+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl] 9H-fluoren-9-ylmethyl phosphate?

[(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl] 9H-fluoren-9-ylmethyl phosphate has a molecular weight of 776.76 g/mol, XLogP of 6.20, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl] 9H-fluoren-9-ylmethyl phosphate is sourced from PubChem (CID 23280427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).