[4-[5-[1-[(4S)-4-[(2R,3R)-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-[(1R)-1-carboxy-2-phenylethoxy]-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxo-4-propan-2-yloxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]oxypentyl]triazol-4-yl]pentanoylamino]phenyl] phosphate

C60H71N4O24P-2 — CID 177376607

About [4-[5-[1-[(4S)-4-[(2R,3R)-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-[(1R)-1-carboxy-2-phenylethoxy]-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxo-4-propan-2-yloxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]oxypentyl]triazol-4-yl]pentanoylamino]phenyl] phosphate

[4-[5-[1-[(4S)-4-[(2R,3R)-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-[(1R)-1-carboxy-2-phenylethoxy]-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxo-4-propan-2-yloxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]oxypentyl]triazol-4-yl]pentanoylamino]phenyl] phosphate (PubChem CID 177376607) has the molecular formula C60H71N4O24P-2 and a molecular weight of 1263.21 g/mol. Its IUPAC name is [4-[5-[1-[(4S)-4-[(2R,3R)-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-[(1R)-1-carboxy-2-phenylethoxy]-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxo-4-propan-2-yloxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]oxypentyl]triazol-4-yl]pentanoylamino]phenyl] phosphate.

Molecular Properties

• Compound Name: [4-[5-[1-[(4S)-4-[(2R,3R)-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-[(1R)-1-carboxy-2-phenylethoxy]-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxo-4-propan-2-yloxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]oxypentyl]triazol-4-yl]pentanoylamino]phenyl] phosphate
• PubChem CID: 177376607
• Molecular Formula: C60H71N4O24P-2
• Molecular Weight: 1263.21 g/mol
• Exact Mass: 1262.42
• IUPAC Name: [4-[5-[1-[(4S)-4-[(2R,3R)-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-[(1R)-1-carboxy-2-phenylethoxy]-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxo-4-propan-2-yloxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]oxypentyl]triazol-4-yl]pentanoylamino]phenyl] phosphate
• SMILES: CC(C)OC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](O[C@H](Cc2ccccc2)C(=O)O)[C@H]1OC(=O)c1ccccc1)[C@@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O[C@@H](C)CCCn1cc(CCCCC(=O)Nc2ccc(OP(=O)([O-])[O-])cc2)nn1
• InChI: InChI=1S/C60H73N4O24P/c1-34(2)79-57(74)51(87-60-53(85-56(73)39-22-12-7-13-23-39)50(82-43(54(70)71)31-37-18-8-5-9-19-37)49(44(33-65)83-60)84-55(72)38-20-10-6-11-21-38)52(86-59-48(69)47(68)46(67)36(4)81-59)58(75)80-35(3)17-16-30-64-32-41(62-63-64)24-14-15-25-45(66)61-40-26-28-42(29-27-40)88-89(76,77)78/h5-13,18-23,26-29,32,34-36,43-44,46-53,59-60,65,67-69H,14-17,24-25,30-31,33H2,1-4H3,(H,61,66)(H,70,71)(H2,76,77,78)/p-2/t35-,36-,43+,44+,46+,47+,48-,49-,50-,51+,52+,53+,59-,60-/m0/s1
• InChIKey: MWAOSDJIPLWOAL-PGLIZQIOSA-L
• XLogP: 2.35
• TPSA: 401.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 31
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1263.21
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[1-[(4S)-4-[(2R,3R)-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-[(1R)-1-carboxy-2-phenylethoxy]-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxo-4-propan-2-yloxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]oxypentyl]triazol-4-yl]pentanoylamino]phenyl] phosphate?

The IUPAC name of [4-[5-[1-[(4S)-4-[(2R,3R)-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-[(1R)-1-carboxy-2-phenylethoxy]-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxo-4-propan-2-yloxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]oxypentyl]triazol-4-yl]pentanoylamino]phenyl] phosphate (CID 177376607) is [4-[5-[1-[(4S)-4-[(2R,3R)-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-[(1R)-1-carboxy-2-phenylethoxy]-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxo-4-propan-2-yloxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]oxypentyl]triazol-4-yl]pentanoylamino]phenyl] phosphate.

What is the SMILES notation for [4-[5-[1-[(4S)-4-[(2R,3R)-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-[(1R)-1-carboxy-2-phenylethoxy]-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxo-4-propan-2-yloxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]oxypentyl]triazol-4-yl]pentanoylamino]phenyl] phosphate?

The canonical SMILES for [4-[5-[1-[(4S)-4-[(2R,3R)-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-[(1R)-1-carboxy-2-phenylethoxy]-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxo-4-propan-2-yloxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]oxypentyl]triazol-4-yl]pentanoylamino]phenyl] phosphate is CC(C)OC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](O[C@H](Cc2ccccc2)C(=O)O)[C@H]1OC(=O)c1ccccc1)[C@@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O[C@@H](C)CCCn1cc(CCCCC(=O)Nc2ccc(OP(=O)([O-])[O-])cc2)nn1.

What is the InChIKey of [4-[5-[1-[(4S)-4-[(2R,3R)-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-[(1R)-1-carboxy-2-phenylethoxy]-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxo-4-propan-2-yloxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]oxypentyl]triazol-4-yl]pentanoylamino]phenyl] phosphate?

The InChIKey is MWAOSDJIPLWOAL-PGLIZQIOSA-L. The full InChI is InChI=1S/C60H73N4O24P/c1-34(2)79-57(74)51(87-60-53(85-56(73)39-22-12-7-13-23-39)50(82-43(54(70)71)31-37-18-8-5-9-19-37)49(44(33-65)83-60)84-55(72)38-20-10-6-11-21-38)52(86-59-48(69)47(68)46(67)36(4)81-59)58(75)80-35(3)17-16-30-64-32-41(62-63-64)24-14-15-25-45(66)61-40-26-28-42(29-27-40)88-89(76,77)78/h5-13,18-23,26-29,32,34-36,43-44,46-53,59-60,65,67-69H,14-17,24-25,30-31,33H2,1-4H3,(H,61,66)(H,70,71)(H2,76,77,78)/p-2/t35-,36-,43+,44+,46+,47+,48-,49-,50-,51+,52+,53+,59-,60-/m0/s1.

What are the key properties of [4-[5-[1-[(4S)-4-[(2R,3R)-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-[(1R)-1-carboxy-2-phenylethoxy]-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxo-4-propan-2-yloxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]oxypentyl]triazol-4-yl]pentanoylamino]phenyl] phosphate?

[4-[5-[1-[(4S)-4-[(2R,3R)-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-[(1R)-1-carboxy-2-phenylethoxy]-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxo-4-propan-2-yloxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]oxypentyl]triazol-4-yl]pentanoylamino]phenyl] phosphate has a molecular weight of 1263.21 g/mol, XLogP of 2.35, 31 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[1-[(4S)-4-[(2R,3R)-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-[(1R)-1-carboxy-2-phenylethoxy]-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxo-4-propan-2-yloxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]oxypentyl]triazol-4-yl]pentanoylamino]phenyl] phosphate is sourced from PubChem (CID 177376607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).