N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(2-amino-2-oxoethyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]nonadecanamide

C45H88N2O9S — CID 176633529

About N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(2-amino-2-oxoethyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]nonadecanamide

N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(2-amino-2-oxoethyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]nonadecanamide (PubChem CID 176633529) has the molecular formula C45H88N2O9S and a molecular weight of 833.27 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(2-amino-2-oxoethyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]nonadecanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(2-amino-2-oxoethyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]nonadecanamide
• PubChem CID: 176633529
• Molecular Formula: C45H88N2O9S
• Molecular Weight: 833.27 g/mol
• Exact Mass: 832.62
• IUPAC Name: N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(2-amino-2-oxoethyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]nonadecanamide
• SMILES: CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1OC(CSCC(N)=O)[C@H](O)[C@H](O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C45H88N2O9S/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-40(50)47-36(33-55-45-44(54)43(53)42(52)38(56-45)34-57-35-39(46)49)41(51)37(48)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h36-38,41-45,48,51-54H,3-35H2,1-2H3,(H2,46,49)(H,47,50)/t36-,37+,38?,41-,42-,43-,44?,45-/m0/s1
• InChIKey: GJKARVNJUZKUKS-UHUAQCLASA-N
• XLogP: 7.98
• TPSA: 191.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.27
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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)-1-[(2S,4S,5R)-6-[(2-amino-2-oxoethyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]nonadecanamide?

The IUPAC name of N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(2-amino-2-oxoethyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]nonadecanamide (CID 176633529) is N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(2-amino-2-oxoethyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]nonadecanamide.

What is the SMILES notation for N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(2-amino-2-oxoethyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]nonadecanamide?

The canonical SMILES for N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(2-amino-2-oxoethyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]nonadecanamide is CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1OC(CSCC(N)=O)[C@H](O)[C@H](O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.

What is the InChIKey of N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(2-amino-2-oxoethyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]nonadecanamide?

The InChIKey is GJKARVNJUZKUKS-UHUAQCLASA-N. The full InChI is InChI=1S/C45H88N2O9S/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-40(50)47-36(33-55-45-44(54)43(53)42(52)38(56-45)34-57-35-39(46)49)41(51)37(48)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h36-38,41-45,48,51-54H,3-35H2,1-2H3,(H2,46,49)(H,47,50)/t36-,37+,38?,41-,42-,43-,44?,45-/m0/s1.

What are the key properties of N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(2-amino-2-oxoethyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]nonadecanamide?

N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(2-amino-2-oxoethyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]nonadecanamide has a molecular weight of 833.27 g/mol, XLogP of 7.98, 40 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(2-amino-2-oxoethyl)sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]nonadecanamide is sourced from PubChem (CID 176633529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).