O-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-naphthalen-1-ylcarbamothioate

C61H108N2O8S — CID 118254575

About O-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-naphthalen-1-ylcarbamothioate

O-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-naphthalen-1-ylcarbamothioate (PubChem CID 118254575) has the molecular formula C61H108N2O8S and a molecular weight of 1029.61 g/mol. Its IUPAC name is O-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-naphthalen-1-ylcarbamothioate.

Molecular Properties

• Compound Name: O-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-naphthalen-1-ylcarbamothioate
• PubChem CID: 118254575
• Molecular Formula: C61H108N2O8S
• Molecular Weight: 1029.61 g/mol
• Exact Mass: 1028.78
• IUPAC Name: O-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-naphthalen-1-ylcarbamothioate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCN[C@@H](CO[C@@H]1O[C@H](COC(=S)Nc2cccc3ccccc23)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C61H108N2O8S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-40-47-62-53(56(65)54(64)46-37-35-33-31-29-16-14-12-10-8-6-4-2)48-69-60-59(68)58(67)57(66)55(71-60)49-70-61(72)63-52-45-41-43-50-42-38-39-44-51(50)52/h38-39,41-45,53-60,62,64-68H,3-37,40,46-49H2,1-2H3,(H,63,72)/t53-,54+,55+,56-,57-,58-,59+,60+/m0/s1
• InChIKey: CTUKANAFAYIMLJ-MYTRCSTGSA-N
• XLogP: 14.53
• TPSA: 152.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 47
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.61
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-naphthalen-1-ylcarbamothioate?

The IUPAC name of O-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-naphthalen-1-ylcarbamothioate (CID 118254575) is O-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-naphthalen-1-ylcarbamothioate.

What is the SMILES notation for O-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-naphthalen-1-ylcarbamothioate?

The canonical SMILES for O-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-naphthalen-1-ylcarbamothioate is CCCCCCCCCCCCCCCCCCCCCCCCCCN[C@@H](CO[C@@H]1O[C@H](COC(=S)Nc2cccc3ccccc23)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.

What is the InChIKey of O-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-naphthalen-1-ylcarbamothioate?

The InChIKey is CTUKANAFAYIMLJ-MYTRCSTGSA-N. The full InChI is InChI=1S/C61H108N2O8S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-40-47-62-53(56(65)54(64)46-37-35-33-31-29-16-14-12-10-8-6-4-2)48-69-60-59(68)58(67)57(66)55(71-60)49-70-61(72)63-52-45-41-43-50-42-38-39-44-51(50)52/h38-39,41-45,53-60,62,64-68H,3-37,40,46-49H2,1-2H3,(H,63,72)/t53-,54+,55+,56-,57-,58-,59+,60+/m0/s1.

What are the key properties of O-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-naphthalen-1-ylcarbamothioate?

O-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-naphthalen-1-ylcarbamothioate has a molecular weight of 1029.61 g/mol, XLogP of 14.53, 47 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for O-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] N-naphthalen-1-ylcarbamothioate is sourced from PubChem (CID 118254575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).