N-[3,4-dihydroxy-1-[3-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyheptadecan-2-yl]-2,4-dihydroxy-3-oxopentacosanamide

C60H113NO21 — CID 163142995

About N-[3,4-dihydroxy-1-[3-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyheptadecan-2-yl]-2,4-dihydroxy-3-oxopentacosanamide

N-[3,4-dihydroxy-1-[3-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyheptadecan-2-yl]-2,4-dihydroxy-3-oxopentacosanamide (PubChem CID 163142995) has the molecular formula C60H113NO21 and a molecular weight of 1184.55 g/mol. Its IUPAC name is N-[3,4-dihydroxy-1-[3-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyheptadecan-2-yl]-2,4-dihydroxy-3-oxopentacosanamide.

Molecular Properties

• Compound Name: N-[3,4-dihydroxy-1-[3-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyheptadecan-2-yl]-2,4-dihydroxy-3-oxopentacosanamide
• PubChem CID: 163142995
• Molecular Formula: C60H113NO21
• Molecular Weight: 1184.55 g/mol
• Exact Mass: 1183.78
• IUPAC Name: N-[3,4-dihydroxy-1-[3-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyheptadecan-2-yl]-2,4-dihydroxy-3-oxopentacosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)C(O)C(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(C)C(O)C(O)C2O)C1O)C(O)C(O)CCCCCCCCCCCCC
• InChI: InChI=1S/C60H113NO21/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-25-27-29-31-33-35-42(65)47(68)51(72)57(76)61-40(46(67)41(64)34-32-30-28-26-24-15-13-11-9-7-5-2)38-77-58-54(75)56(82-59-52(73)49(70)45(66)39(3)78-59)55(44(37-63)80-58)81-60-53(74)50(71)48(69)43(36-62)79-60/h39-46,48-56,58-60,62-67,69-75H,4-38H2,1-3H3,(H,61,76)
• InChIKey: KLWNKQKICVLZSO-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 364.54 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 47
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.55
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydroxy-1-[3-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyheptadecan-2-yl]-2,4-dihydroxy-3-oxopentacosanamide?

The IUPAC name of N-[3,4-dihydroxy-1-[3-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyheptadecan-2-yl]-2,4-dihydroxy-3-oxopentacosanamide (CID 163142995) is N-[3,4-dihydroxy-1-[3-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyheptadecan-2-yl]-2,4-dihydroxy-3-oxopentacosanamide.

What is the SMILES notation for N-[3,4-dihydroxy-1-[3-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyheptadecan-2-yl]-2,4-dihydroxy-3-oxopentacosanamide?

The canonical SMILES for N-[3,4-dihydroxy-1-[3-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyheptadecan-2-yl]-2,4-dihydroxy-3-oxopentacosanamide is CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)C(O)C(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(C)C(O)C(O)C2O)C1O)C(O)C(O)CCCCCCCCCCCCC.

What is the InChIKey of N-[3,4-dihydroxy-1-[3-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyheptadecan-2-yl]-2,4-dihydroxy-3-oxopentacosanamide?

The InChIKey is KLWNKQKICVLZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H113NO21/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-25-27-29-31-33-35-42(65)47(68)51(72)57(76)61-40(46(67)41(64)34-32-30-28-26-24-15-13-11-9-7-5-2)38-77-58-54(75)56(82-59-52(73)49(70)45(66)39(3)78-59)55(44(37-63)80-58)81-60-53(74)50(71)48(69)43(36-62)79-60/h39-46,48-56,58-60,62-67,69-75H,4-38H2,1-3H3,(H,61,76).

What are the key properties of N-[3,4-dihydroxy-1-[3-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyheptadecan-2-yl]-2,4-dihydroxy-3-oxopentacosanamide?

N-[3,4-dihydroxy-1-[3-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyheptadecan-2-yl]-2,4-dihydroxy-3-oxopentacosanamide has a molecular weight of 1184.55 g/mol, XLogP of 3.50, 47 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,4-dihydroxy-1-[3-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyheptadecan-2-yl]-2,4-dihydroxy-3-oxopentacosanamide is sourced from PubChem (CID 163142995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).