ethyl 2-[[(3R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxypentoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]acetate

C41H79NO10S — CID 174082672

About ethyl 2-[[(3R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxypentoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]acetate

ethyl 2-[[(3R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxypentoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]acetate (PubChem CID 174082672) has the molecular formula C41H79NO10S and a molecular weight of 778.15 g/mol. Its IUPAC name is ethyl 2-[[(3R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxypentoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(3R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxypentoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]acetate
• PubChem CID: 174082672
• Molecular Formula: C41H79NO10S
• Molecular Weight: 778.15 g/mol
• Exact Mass: 777.54
• IUPAC Name: ethyl 2-[[(3R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxypentoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]acetate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1OC(CSCC(=O)OCC)[C@H](O)C(O)C1O)[C@H](O)[C@@H](C)O
• InChI: InChI=1S/C41H79NO10S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-35(44)42-33(37(46)32(3)43)29-51-41-40(49)39(48)38(47)34(52-41)30-53-31-36(45)50-5-2/h32-34,37-41,43,46-49H,4-31H2,1-3H3,(H,42,44)/t32-,33+,34?,37-,38+,39?,40?,41+/m1/s1
• InChIKey: FCEGMVZLFYVEDV-LIVDEIKOSA-N
• XLogP: 6.72
• TPSA: 175.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 35
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	778.15
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxypentoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]acetate?

The IUPAC name of ethyl 2-[[(3R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxypentoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]acetate (CID 174082672) is ethyl 2-[[(3R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxypentoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]acetate.

What is the SMILES notation for ethyl 2-[[(3R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxypentoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]acetate?

The canonical SMILES for ethyl 2-[[(3R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxypentoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]acetate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1OC(CSCC(=O)OCC)[C@H](O)C(O)C1O)[C@H](O)[C@@H](C)O.

What is the InChIKey of ethyl 2-[[(3R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxypentoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]acetate?

The InChIKey is FCEGMVZLFYVEDV-LIVDEIKOSA-N. The full InChI is InChI=1S/C41H79NO10S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-35(44)42-33(37(46)32(3)43)29-51-41-40(49)39(48)38(47)34(52-41)30-53-31-36(45)50-5-2/h32-34,37-41,43,46-49H,4-31H2,1-3H3,(H,42,44)/t32-,33+,34?,37-,38+,39?,40?,41+/m1/s1.

What are the key properties of ethyl 2-[[(3R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxypentoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]acetate?

ethyl 2-[[(3R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxypentoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]acetate has a molecular weight of 778.15 g/mol, XLogP of 6.72, 35 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(3R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxypentoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]acetate is sourced from PubChem (CID 174082672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).