[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-piperidin-4-ylcarbamate

C56H109N3O10 — CID 118254567

About [(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-piperidin-4-ylcarbamate

[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-piperidin-4-ylcarbamate (PubChem CID 118254567) has the molecular formula C56H109N3O10 and a molecular weight of 984.50 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-piperidin-4-ylcarbamate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-piperidin-4-ylcarbamate
• PubChem CID: 118254567
• Molecular Formula: C56H109N3O10
• Molecular Weight: 984.50 g/mol
• Exact Mass: 983.81
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-piperidin-4-ylcarbamate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](COC(=O)NC2CCNCC2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C56H109N3O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-50(61)59-47(51(62)48(60)38-36-34-32-30-28-16-14-12-10-8-6-4-2)44-67-55-54(65)53(64)52(63)49(69-55)45-68-56(66)58-46-40-42-57-43-41-46/h46-49,51-55,57,60,62-65H,3-45H2,1-2H3,(H,58,66)(H,59,61)/t47-,48+,49+,51-,52-,53-,54+,55+/m0/s1
• InChIKey: DINXOOPTGSMTJF-KQOYMZETSA-N
• XLogP: 10.97
• TPSA: 199.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 46
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	984.50
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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,6R)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-piperidin-4-ylcarbamate?

The IUPAC name of [(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-piperidin-4-ylcarbamate (CID 118254567) is [(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-piperidin-4-ylcarbamate.

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

The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-piperidin-4-ylcarbamate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](COC(=O)NC2CCNCC2)[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-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-piperidin-4-ylcarbamate?

The InChIKey is DINXOOPTGSMTJF-KQOYMZETSA-N. The full InChI is InChI=1S/C56H109N3O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-50(61)59-47(51(62)48(60)38-36-34-32-30-28-16-14-12-10-8-6-4-2)44-67-55-54(65)53(64)52(63)49(69-55)45-68-56(66)58-46-40-42-57-43-41-46/h46-49,51-55,57,60,62-65H,3-45H2,1-2H3,(H,58,66)(H,59,61)/t47-,48+,49+,51-,52-,53-,54+,55+/m0/s1.

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

[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-piperidin-4-ylcarbamate has a molecular weight of 984.50 g/mol, XLogP of 10.97, 46 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-piperidin-4-ylcarbamate is sourced from PubChem (CID 118254567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).