N-[(2S,3S,4R)-3,4-dihydroxy-5-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-methyltetracosanamide

C49H97NO9 — CID 58987577

About N-[(2S,3S,4R)-3,4-dihydroxy-5-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-methyltetracosanamide

N-[(2S,3S,4R)-3,4-dihydroxy-5-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-methyltetracosanamide (PubChem CID 58987577) has the molecular formula C49H97NO9 and a molecular weight of 844.31 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-5-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-methyltetracosanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-3,4-dihydroxy-5-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-methyltetracosanamide
• PubChem CID: 58987577
• Molecular Formula: C49H97NO9
• Molecular Weight: 844.31 g/mol
• Exact Mass: 843.72
• IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-5-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-methyltetracosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCC(C)C(=O)N[C@@H](COC1OC(CO)C(O)C(O)C1O)[C@H](O)[C@H](O)C(C)CCCCCCCCCCCC
• InChI: InChI=1S/C49H97NO9/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-40(4)48(57)50-41(38-58-49-47(56)46(55)45(54)42(37-51)59-49)44(53)43(52)39(3)35-33-31-29-27-16-14-12-10-8-6-2/h39-47,49,51-56H,5-38H2,1-4H3,(H,50,57)/t39?,40?,41-,42?,43+,44-,45?,46?,47?,49?/m0/s1
• InChIKey: PKJMERGAYQQQJR-FPWZALOASA-N
• XLogP: 9.80
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.31
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-5-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-methyltetracosanamide?

The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-5-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-methyltetracosanamide (CID 58987577) is N-[(2S,3S,4R)-3,4-dihydroxy-5-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-methyltetracosanamide.

What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-5-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-methyltetracosanamide?

The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-5-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-methyltetracosanamide is CCCCCCCCCCCCCCCCCCCCCCC(C)C(=O)N[C@@H](COC1OC(CO)C(O)C(O)C1O)[C@H](O)[C@H](O)C(C)CCCCCCCCCCCC.

What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-5-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-methyltetracosanamide?

The InChIKey is PKJMERGAYQQQJR-FPWZALOASA-N. The full InChI is InChI=1S/C49H97NO9/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-40(4)48(57)50-41(38-58-49-47(56)46(55)45(54)42(37-51)59-49)44(53)43(52)39(3)35-33-31-29-27-16-14-12-10-8-6-2/h39-47,49,51-56H,5-38H2,1-4H3,(H,50,57)/t39?,40?,41-,42?,43+,44-,45?,46?,47?,49?/m0/s1.

What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-5-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-methyltetracosanamide?

N-[(2S,3S,4R)-3,4-dihydroxy-5-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-methyltetracosanamide has a molecular weight of 844.31 g/mol, XLogP of 9.80, 41 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-3,4-dihydroxy-5-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-methyltetracosanamide is sourced from PubChem (CID 58987577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).