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

C53H106N2O9 — CID 118254533

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

[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-ethylcarbamate (PubChem CID 118254533) has the molecular formula C53H106N2O9 and a molecular weight of 915.44 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-ethylcarbamate.

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-ethylcarbamate
• PubChem CID: 118254533
• Molecular Formula: C53H106N2O9
• Molecular Weight: 915.44 g/mol
• Exact Mass: 914.79
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-ethylcarbamate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCN[C@@H](CO[C@H]1O[C@H](COC(=O)NCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C53H106N2O9/c1-4-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-55-45(48(57)46(56)41-39-37-35-33-31-18-16-14-12-10-8-5-2)43-62-52-51(60)50(59)49(58)47(64-52)44-63-53(61)54-6-3/h45-52,55-60H,4-44H2,1-3H3,(H,54,61)/t45-,46+,47+,48-,49-,50-,51+,52-/m0/s1
• InChIKey: AJEBSPHGYLRFKK-SIPQWXIPSA-N
• XLogP: 11.71
• TPSA: 169.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 47
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.44
LogP ≤ 5	11.71
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-ethylcarbamate?

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-ethylcarbamate (CID 118254533) is [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-ethylcarbamate.

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-ethylcarbamate?

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-ethylcarbamate is CCCCCCCCCCCCCCCCCCCCCCCCCCN[C@@H](CO[C@H]1O[C@H](COC(=O)NCC)[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-ethylcarbamate?

The InChIKey is AJEBSPHGYLRFKK-SIPQWXIPSA-N. The full InChI is InChI=1S/C53H106N2O9/c1-4-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-55-45(48(57)46(56)41-39-37-35-33-31-18-16-14-12-10-8-5-2)43-62-52-51(60)50(59)49(58)47(64-52)44-63-53(61)54-6-3/h45-52,55-60H,4-44H2,1-3H3,(H,54,61)/t45-,46+,47+,48-,49-,50-,51+,52-/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-ethylcarbamate?

[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-ethylcarbamate has a molecular weight of 915.44 g/mol, XLogP of 11.71, 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-ethylcarbamate is sourced from PubChem (CID 118254533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).