[8-[3-[4-[5-[2-[2-[2-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]phenyl]phenyl]-8-oxooctoxy]-methylphosphinic acid

C58H91N2O27P — CID 161272622

About [8-[3-[4-[5-[2-[2-[2-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]phenyl]phenyl]-8-oxooctoxy]-methylphosphinic acid

[8-[3-[4-[5-[2-[2-[2-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]phenyl]phenyl]-8-oxooctoxy]-methylphosphinic acid (PubChem CID 161272622) has the molecular formula C58H91N2O27P and a molecular weight of 1279.33 g/mol. Its IUPAC name is [8-[3-[4-[5-[2-[2-[2-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]phenyl]phenyl]-8-oxooctoxy]-methylphosphinic acid.

Molecular Properties

• Compound Name: [8-[3-[4-[5-[2-[2-[2-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]phenyl]phenyl]-8-oxooctoxy]-methylphosphinic acid
• PubChem CID: 161272622
• Molecular Formula: C58H91N2O27P
• Molecular Weight: 1279.33 g/mol
• Exact Mass: 1278.55
• IUPAC Name: [8-[3-[4-[5-[2-[2-[2-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]phenyl]phenyl]-8-oxooctoxy]-methylphosphinic acid
• SMILES: CC(=O)NC1[C@H](OCCCNC(=O)CCOCCOCCOCCOCCCC(=O)COc2ccc(-c3cccc(C(=O)CCCCCCCOP(C)(=O)O)c3)cc2)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O)[C@@H]1O
• InChI: InChI=1S/C58H91N2O27P/c1-36(64)60-47-50(70)54(86-58-53(73)55(49(69)44(33-62)84-58)87-57-52(72)51(71)48(68)43(32-61)83-57)45(34-63)85-56(47)80-22-10-20-59-46(67)19-24-77-26-28-79-30-29-78-27-25-76-21-9-13-40(65)35-81-41-17-15-37(16-18-41)38-11-8-12-39(31-38)42(66)14-6-4-3-5-7-23-82-88(2,74)75/h8,11-12,15-18,31,43-45,47-58,61-63,68-73H,3-7,9-10,13-14,19-30,32-35H2,1-2H3,(H,59,67)(H,60,64)(H,74,75)/t43?,44?,45?,47?,48-,49-,50+,51-,52?,53?,54+,55-,56+,57+,58-/m0/s1
• InChIKey: VEADDTNRRKBKOS-GOGKCTAKSA-N
• XLogP: -0.99
• TPSA: 422.47 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 43
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.33
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

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 [8-[3-[4-[5-[2-[2-[2-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]phenyl]phenyl]-8-oxooctoxy]-methylphosphinic acid?

The IUPAC name of [8-[3-[4-[5-[2-[2-[2-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]phenyl]phenyl]-8-oxooctoxy]-methylphosphinic acid (CID 161272622) is [8-[3-[4-[5-[2-[2-[2-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]phenyl]phenyl]-8-oxooctoxy]-methylphosphinic acid.

What is the SMILES notation for [8-[3-[4-[5-[2-[2-[2-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]phenyl]phenyl]-8-oxooctoxy]-methylphosphinic acid?

The canonical SMILES for [8-[3-[4-[5-[2-[2-[2-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]phenyl]phenyl]-8-oxooctoxy]-methylphosphinic acid is CC(=O)NC1[C@H](OCCCNC(=O)CCOCCOCCOCCOCCCC(=O)COc2ccc(-c3cccc(C(=O)CCCCCCCOP(C)(=O)O)c3)cc2)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C2O)[C@@H]1O.

What is the InChIKey of [8-[3-[4-[5-[2-[2-[2-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]phenyl]phenyl]-8-oxooctoxy]-methylphosphinic acid?

The InChIKey is VEADDTNRRKBKOS-GOGKCTAKSA-N. The full InChI is InChI=1S/C58H91N2O27P/c1-36(64)60-47-50(70)54(86-58-53(73)55(49(69)44(33-62)84-58)87-57-52(72)51(71)48(68)43(32-61)83-57)45(34-63)85-56(47)80-22-10-20-59-46(67)19-24-77-26-28-79-30-29-78-27-25-76-21-9-13-40(65)35-81-41-17-15-37(16-18-41)38-11-8-12-39(31-38)42(66)14-6-4-3-5-7-23-82-88(2,74)75/h8,11-12,15-18,31,43-45,47-58,61-63,68-73H,3-7,9-10,13-14,19-30,32-35H2,1-2H3,(H,59,67)(H,60,64)(H,74,75)/t43?,44?,45?,47?,48-,49-,50+,51-,52?,53?,54+,55-,56+,57+,58-/m0/s1.

What are the key properties of [8-[3-[4-[5-[2-[2-[2-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]phenyl]phenyl]-8-oxooctoxy]-methylphosphinic acid?

[8-[3-[4-[5-[2-[2-[2-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]phenyl]phenyl]-8-oxooctoxy]-methylphosphinic acid has a molecular weight of 1279.33 g/mol, XLogP of -0.99, 43 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[3-[4-[5-[2-[2-[2-[3-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]phenyl]phenyl]-8-oxooctoxy]-methylphosphinic acid is sourced from PubChem (CID 161272622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).