N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yl]hexadecanamide

C52H99NO18 — CID 71567432

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yl]hexadecanamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yl]hexadecanamide (PubChem CID 71567432) has the molecular formula C52H99NO18 and a molecular weight of 1026.35 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yl]hexadecanamide
• PubChem CID: 71567432
• Molecular Formula: C52H99NO18
• Molecular Weight: 1026.35 g/mol
• Exact Mass: 1025.69
• IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C52H99NO18/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(57)53-35(41(59)36(56)29-27-25-23-21-19-17-15-13-11-9-7-5-2)33-66-50-47(65)49(71-51-45(63)43(61)40(58)34(3)67-51)48(38(32-55)69-50)70-52-46(64)44(62)42(60)37(31-54)68-52/h34-38,40-52,54-56,58-65H,4-33H2,1-3H3,(H,53,57)/t34-,35+,36-,37-,38-,40+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,51-,52+/m1/s1
• InChIKey: OMVOVIZQFGRNLB-YHQKAKHDSA-N
• XLogP: 3.26
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 39
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.35
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

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-1-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yl]hexadecanamide?

The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yl]hexadecanamide (CID 71567432) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yl]hexadecanamide.

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

The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.

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

The InChIKey is OMVOVIZQFGRNLB-YHQKAKHDSA-N. The full InChI is InChI=1S/C52H99NO18/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(57)53-35(41(59)36(56)29-27-25-23-21-19-17-15-13-11-9-7-5-2)33-66-50-47(65)49(71-51-45(63)43(61)40(58)34(3)67-51)48(38(32-55)69-50)70-52-46(64)44(62)42(60)37(31-54)68-52/h34-38,40-52,54-56,58-65H,4-33H2,1-3H3,(H,53,57)/t34-,35+,36-,37-,38-,40+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,51-,52+/m1/s1.

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

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yl]hexadecanamide has a molecular weight of 1026.35 g/mol, XLogP of 3.26, 39 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yl]hexadecanamide is sourced from PubChem (CID 71567432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).