2-[[2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxyacetyl]-octadecylamino]-N-octadecylacetamide

C58H110N2O16 — CID 59051987

About 2-[[2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxyacetyl]-octadecylamino]-N-octadecylacetamide

2-[[2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxyacetyl]-octadecylamino]-N-octadecylacetamide (PubChem CID 59051987) has the molecular formula C58H110N2O16 and a molecular weight of 1091.52 g/mol. Its IUPAC name is 2-[[2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxyacetyl]-octadecylamino]-N-octadecylacetamide.

Molecular Properties

• Compound Name: 2-[[2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxyacetyl]-octadecylamino]-N-octadecylacetamide
• PubChem CID: 59051987
• Molecular Formula: C58H110N2O16
• Molecular Weight: 1091.52 g/mol
• Exact Mass: 1090.79
• IUPAC Name: 2-[[2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxyacetyl]-octadecylamino]-N-octadecylacetamide
• SMILES: CCCCCCCCCCCCCCCCCCNC(=O)CN(CCCCCCCCCCCCCCCCCC)C(=O)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C58H110N2O16/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-59-45(62)39-60(38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)46(63)41-71-58-55(76-57-52(69)50(67)48(65)43(4)73-57)53(70)54(44(40-61)74-58)75-56-51(68)49(66)47(64)42(3)72-56/h42-44,47-58,61,64-70H,5-41H2,1-4H3,(H,59,62)/t42-,43-,44+,47-,48-,49+,50+,51+,52+,53-,54+,55+,56-,57-,58+/m0/s1
• InChIKey: CIFWDSRXOYBCHK-BCJOEFLFSA-N
• XLogP: 6.97
• TPSA: 266.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 44
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1091.52
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxyacetyl]-octadecylamino]-N-octadecylacetamide?

The IUPAC name of 2-[[2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxyacetyl]-octadecylamino]-N-octadecylacetamide (CID 59051987) is 2-[[2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxyacetyl]-octadecylamino]-N-octadecylacetamide.

What is the SMILES notation for 2-[[2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxyacetyl]-octadecylamino]-N-octadecylacetamide?

The canonical SMILES for 2-[[2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxyacetyl]-octadecylamino]-N-octadecylacetamide is CCCCCCCCCCCCCCCCCCNC(=O)CN(CCCCCCCCCCCCCCCCCC)C(=O)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of 2-[[2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxyacetyl]-octadecylamino]-N-octadecylacetamide?

The InChIKey is CIFWDSRXOYBCHK-BCJOEFLFSA-N. The full InChI is InChI=1S/C58H110N2O16/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-59-45(62)39-60(38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)46(63)41-71-58-55(76-57-52(69)50(67)48(65)43(4)73-57)53(70)54(44(40-61)74-58)75-56-51(68)49(66)47(64)42(3)72-56/h42-44,47-58,61,64-70H,5-41H2,1-4H3,(H,59,62)/t42-,43-,44+,47-,48-,49+,50+,51+,52+,53-,54+,55+,56-,57-,58+/m0/s1.

What are the key properties of 2-[[2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxyacetyl]-octadecylamino]-N-octadecylacetamide?

2-[[2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxyacetyl]-octadecylamino]-N-octadecylacetamide has a molecular weight of 1091.52 g/mol, XLogP of 6.97, 44 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxyacetyl]-octadecylamino]-N-octadecylacetamide is sourced from PubChem (CID 59051987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).