[(2R,3R,4S,5R,6S)-6-[2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-butylcarbamate

C55H110N2O9 — CID 139366950

About [(2R,3R,4S,5R,6S)-6-[2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-butylcarbamate

[(2R,3R,4S,5R,6S)-6-[2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-butylcarbamate (PubChem CID 139366950) has the molecular formula C55H110N2O9 and a molecular weight of 943.49 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-butylcarbamate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-6-[2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-butylcarbamate
• PubChem CID: 139366950
• Molecular Formula: C55H110N2O9
• Molecular Weight: 943.49 g/mol
• Exact Mass: 942.82
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-[2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-butylcarbamate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCNC(CO[C@H]1O[C@H](COC(=O)NCCCC)[C@H](O)[C@H](O)[C@H]1O)C(O)C(O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C55H110N2O9/c1-4-7-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-44-56-47(50(59)48(58)42-40-38-36-34-32-19-17-15-13-11-8-5-2)45-64-54-53(62)52(61)51(60)49(66-54)46-65-55(63)57-43-9-6-3/h47-54,56,58-62H,4-46H2,1-3H3,(H,57,63)/t47?,48?,49-,50?,51+,52+,53-,54+/m1/s1
• InChIKey: KVLQBLAPNLYPLI-YAHSBKHDSA-N
• XLogP: 12.49
• TPSA: 169.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 49
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.49
LogP ≤ 5	12.49
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 [(2R,3R,4S,5R,6S)-6-[2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-butylcarbamate?

The IUPAC name of [(2R,3R,4S,5R,6S)-6-[2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-butylcarbamate (CID 139366950) is [(2R,3R,4S,5R,6S)-6-[2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-butylcarbamate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-[2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-butylcarbamate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-6-[2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-butylcarbamate is CCCCCCCCCCCCCCCCCCCCCCCCCCNC(CO[C@H]1O[C@H](COC(=O)NCCCC)[C@H](O)[C@H](O)[C@H]1O)C(O)C(O)CCCCCCCCCCCCCC.

What is the InChIKey of [(2R,3R,4S,5R,6S)-6-[2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-butylcarbamate?

The InChIKey is KVLQBLAPNLYPLI-YAHSBKHDSA-N. The full InChI is InChI=1S/C55H110N2O9/c1-4-7-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-44-56-47(50(59)48(58)42-40-38-36-34-32-19-17-15-13-11-8-5-2)45-64-54-53(62)52(61)51(60)49(66-54)46-65-55(63)57-43-9-6-3/h47-54,56,58-62H,4-46H2,1-3H3,(H,57,63)/t47?,48?,49-,50?,51+,52+,53-,54+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-6-[2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-butylcarbamate?

[(2R,3R,4S,5R,6S)-6-[2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-butylcarbamate has a molecular weight of 943.49 g/mol, XLogP of 12.49, 49 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-6-[2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-butylcarbamate is sourced from PubChem (CID 139366950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).