[(3R,6R)-4-[(2R,5R)-4-[(2R,5R)-4-acetyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl benzoate

C72H72F3NO19 — CID 134830521

About [(3R,6R)-4-[(2R,5R)-4-[(2R,5R)-4-acetyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl benzoate

[(3R,6R)-4-[(2R,5R)-4-[(2R,5R)-4-acetyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl benzoate (PubChem CID 134830521) has the molecular formula C72H72F3NO19 and a molecular weight of 1312.35 g/mol. Its IUPAC name is [(3R,6R)-4-[(2R,5R)-4-[(2R,5R)-4-acetyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3R,6R)-4-[(2R,5R)-4-[(2R,5R)-4-acetyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl benzoate
• PubChem CID: 134830521
• Molecular Formula: C72H72F3NO19
• Molecular Weight: 1312.35 g/mol
• Exact Mass: 1311.47
• IUPAC Name: [(3R,6R)-4-[(2R,5R)-4-[(2R,5R)-4-acetyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl benzoate
• SMILES: CC(=O)OC1C(OCc2ccccc2)[C@@H](OC2C(OCc3ccccc3)[C@@H](OC3C(OC(=O)c4ccccc4)[C@H](OCCCNC(=O)C(F)(F)F)OC(COC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)OC[C@H]2OCc2ccccc2)OC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C72H72F3NO19/c1-47(77)90-58-55(83-40-48-24-9-2-10-25-48)44-88-68(62(58)85-42-50-28-13-4-14-29-50)94-59-56(84-41-49-26-11-3-12-27-49)45-89-69(63(59)86-43-51-30-15-5-16-31-51)95-61-60(92-66(79)53-34-19-7-20-35-53)57(46-87-65(78)52-32-17-6-18-33-52)91-70(82-39-23-38-76-71(81)72(73,74)75)64(61)93-67(80)54-36-21-8-22-37-54/h2-22,24-37,55-64,68-70H,23,38-46H2,1H3,(H,76,81)/t55-,56-,57?,58?,59?,60-,61?,62?,63?,64?,68-,69-,70-/m1/s1
• InChIKey: KKLFDYYBLXZTJM-BQEAVXRUSA-N
• XLogP: 9.86
• TPSA: 226.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1312.35
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-4-[(2R,5R)-4-[(2R,5R)-4-acetyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl benzoate?

The IUPAC name of [(3R,6R)-4-[(2R,5R)-4-[(2R,5R)-4-acetyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl benzoate (CID 134830521) is [(3R,6R)-4-[(2R,5R)-4-[(2R,5R)-4-acetyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(3R,6R)-4-[(2R,5R)-4-[(2R,5R)-4-acetyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl benzoate?

The canonical SMILES for [(3R,6R)-4-[(2R,5R)-4-[(2R,5R)-4-acetyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl benzoate is CC(=O)OC1C(OCc2ccccc2)[C@@H](OC2C(OCc3ccccc3)[C@@H](OC3C(OC(=O)c4ccccc4)[C@H](OCCCNC(=O)C(F)(F)F)OC(COC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)OC[C@H]2OCc2ccccc2)OC[C@H]1OCc1ccccc1.

What is the InChIKey of [(3R,6R)-4-[(2R,5R)-4-[(2R,5R)-4-acetyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl benzoate?

The InChIKey is KKLFDYYBLXZTJM-BQEAVXRUSA-N. The full InChI is InChI=1S/C72H72F3NO19/c1-47(77)90-58-55(83-40-48-24-9-2-10-25-48)44-88-68(62(58)85-42-50-28-13-4-14-29-50)94-59-56(84-41-49-26-11-3-12-27-49)45-89-69(63(59)86-43-51-30-15-5-16-31-51)95-61-60(92-66(79)53-34-19-7-20-35-53)57(46-87-65(78)52-32-17-6-18-33-52)91-70(82-39-23-38-76-71(81)72(73,74)75)64(61)93-67(80)54-36-21-8-22-37-54/h2-22,24-37,55-64,68-70H,23,38-46H2,1H3,(H,76,81)/t55-,56-,57?,58?,59?,60-,61?,62?,63?,64?,68-,69-,70-/m1/s1.

What are the key properties of [(3R,6R)-4-[(2R,5R)-4-[(2R,5R)-4-acetyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl benzoate?

[(3R,6R)-4-[(2R,5R)-4-[(2R,5R)-4-acetyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl benzoate has a molecular weight of 1312.35 g/mol, XLogP of 9.86, 29 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6R)-4-[(2R,5R)-4-[(2R,5R)-4-acetyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 134830521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).