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

C57H105N3O11 — CID 118254570

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

[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-(4-nitrophenyl)carbamate (PubChem CID 118254570) has the molecular formula C57H105N3O11 and a molecular weight of 1008.48 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-(4-nitrophenyl)carbamate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-(4-nitrophenyl)carbamate
• PubChem CID: 118254570
• Molecular Formula: C57H105N3O11
• Molecular Weight: 1008.48 g/mol
• Exact Mass: 1007.77
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-(4-nitrophenyl)carbamate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCN[C@@H](CO[C@@H]1O[C@H](COC(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C57H105N3O11/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-44-58-49(52(62)50(61)39-37-35-33-31-29-16-14-12-10-8-6-4-2)45-69-56-55(65)54(64)53(63)51(71-56)46-70-57(66)59-47-40-42-48(43-41-47)60(67)68/h40-43,49-56,58,61-65H,3-39,44-46H2,1-2H3,(H,59,66)/t49-,50+,51+,52-,53-,54-,55+,56+/m0/s1
• InChIKey: QXAKAAYHKOUABI-RBYGLLCGSA-N
• XLogP: 13.12
• TPSA: 213.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 48
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1008.48
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-(4-nitrophenyl)carbamate (CID 118254570) is [(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-(4-nitrophenyl)carbamate.

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

The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-(4-nitrophenyl)carbamate is CCCCCCCCCCCCCCCCCCCCCCCCCCN[C@@H](CO[C@@H]1O[C@H](COC(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.

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

The InChIKey is QXAKAAYHKOUABI-RBYGLLCGSA-N. The full InChI is InChI=1S/C57H105N3O11/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-44-58-49(52(62)50(61)39-37-35-33-31-29-16-14-12-10-8-6-4-2)45-69-56-55(65)54(64)53(63)51(71-56)46-70-57(66)59-47-40-42-48(43-41-47)60(67)68/h40-43,49-56,58,61-65H,3-39,44-46H2,1-2H3,(H,59,66)/t49-,50+,51+,52-,53-,54-,55+,56+/m0/s1.

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

[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-(4-nitrophenyl)carbamate has a molecular weight of 1008.48 g/mol, XLogP of 13.12, 48 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-(4-nitrophenyl)carbamate is sourced from PubChem (CID 118254570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).