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

C57H105ClN2O9 — CID 118254502

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

[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-(3-chlorophenyl)carbamate (PubChem CID 118254502) has the molecular formula C57H105ClN2O9 and a molecular weight of 997.92 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-(3-chlorophenyl)carbamate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-(3-chlorophenyl)carbamate
• PubChem CID: 118254502
• Molecular Formula: C57H105ClN2O9
• Molecular Weight: 997.92 g/mol
• Exact Mass: 996.75
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-(3-chlorophenyl)carbamate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCN[C@@H](CO[C@H]1O[C@H](COC(=O)Nc2cccc(Cl)c2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C57H105ClN2O9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-43-59-49(52(62)50(61)42-37-35-33-31-29-16-14-12-10-8-6-4-2)45-67-56-55(65)54(64)53(63)51(69-56)46-68-57(66)60-48-41-39-40-47(58)44-48/h39-41,44,49-56,59,61-65H,3-38,42-43,45-46H2,1-2H3,(H,60,66)/t49-,50+,51+,52-,53-,54-,55+,56-/m0/s1
• InChIKey: KPOQZADKCYBMAC-JPPIXNKFSA-N
• XLogP: 13.87
• TPSA: 169.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 47
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.92
LogP ≤ 5	13.87
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-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-(3-chlorophenyl)carbamate?

The IUPAC name of [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-(3-chlorophenyl)carbamate (CID 118254502) is [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-(3-chlorophenyl)carbamate.

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

The canonical SMILES for [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-(3-chlorophenyl)carbamate is CCCCCCCCCCCCCCCCCCCCCCCCCCN[C@@H](CO[C@H]1O[C@H](COC(=O)Nc2cccc(Cl)c2)[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,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-(3-chlorophenyl)carbamate?

The InChIKey is KPOQZADKCYBMAC-JPPIXNKFSA-N. The full InChI is InChI=1S/C57H105ClN2O9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-43-59-49(52(62)50(61)42-37-35-33-31-29-16-14-12-10-8-6-4-2)45-67-56-55(65)54(64)53(63)51(69-56)46-68-57(66)60-48-41-39-40-47(58)44-48/h39-41,44,49-56,59,61-65H,3-38,42-43,45-46H2,1-2H3,(H,60,66)/t49-,50+,51+,52-,53-,54-,55+,56-/m0/s1.

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

[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-(3-chlorophenyl)carbamate has a molecular weight of 997.92 g/mol, XLogP of 13.87, 47 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-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-(3-chlorophenyl)carbamate is sourced from PubChem (CID 118254502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).