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

C54H108N2O9 — CID 139366945

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

[(2R,3R,4S,5R,6S)-6-[2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-propylcarbamate (PubChem CID 139366945) has the molecular formula C54H108N2O9 and a molecular weight of 929.46 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-propylcarbamate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-6-[2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-propylcarbamate
• PubChem CID: 139366945
• Molecular Formula: C54H108N2O9
• Molecular Weight: 929.46 g/mol
• Exact Mass: 928.81
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-[2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-propylcarbamate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCNC(CO[C@H]1O[C@H](COC(=O)NCCC)[C@H](O)[C@H](O)[C@H]1O)C(O)C(O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C54H108N2O9/c1-4-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-43-55-46(49(58)47(57)41-39-37-35-33-31-18-16-14-12-10-8-5-2)44-63-53-52(61)51(60)50(59)48(65-53)45-64-54(62)56-42-6-3/h46-53,55,57-61H,4-45H2,1-3H3,(H,56,62)/t46?,47?,48-,49?,50+,51+,52-,53+/m1/s1
• InChIKey: MRQYSHWHGSUTNN-FKLINASKSA-N
• XLogP: 12.10
• TPSA: 169.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 48
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.46
LogP ≤ 5	12.10
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-propylcarbamate?

The IUPAC name of [(2R,3R,4S,5R,6S)-6-[2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-propylcarbamate (CID 139366945) is [(2R,3R,4S,5R,6S)-6-[2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-propylcarbamate.

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-propylcarbamate?

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

The InChIKey is MRQYSHWHGSUTNN-FKLINASKSA-N. The full InChI is InChI=1S/C54H108N2O9/c1-4-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-43-55-46(49(58)47(57)41-39-37-35-33-31-18-16-14-12-10-8-5-2)44-63-53-52(61)51(60)50(59)48(65-53)45-64-54(62)56-42-6-3/h46-53,55,57-61H,4-45H2,1-3H3,(H,56,62)/t46?,47?,48-,49?,50+,51+,52-,53+/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-propylcarbamate?

[(2R,3R,4S,5R,6S)-6-[2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-propylcarbamate has a molecular weight of 929.46 g/mol, XLogP of 12.10, 48 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-propylcarbamate is sourced from PubChem (CID 139366945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).