[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-[2-(dimethylamino)ethyl]carbamate

C55H109N3O10 — CID 118254522

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

[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-[2-(dimethylamino)ethyl]carbamate (PubChem CID 118254522) has the molecular formula C55H109N3O10 and a molecular weight of 972.49 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-[2-(dimethylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-[2-(dimethylamino)ethyl]carbamate
• PubChem CID: 118254522
• Molecular Formula: C55H109N3O10
• Molecular Weight: 972.49 g/mol
• Exact Mass: 971.81
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-[2-(dimethylamino)ethyl]carbamate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O)NCCN(C)C)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C55H109N3O10/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-49(60)57-46(50(61)47(59)40-38-36-34-32-30-18-16-14-12-10-8-6-2)44-66-54-53(64)52(63)51(62)48(68-54)45-67-55(65)56-42-43-58(3)4/h46-48,50-54,59,61-64H,5-45H2,1-4H3,(H,56,65)(H,57,60)/t46-,47+,48+,50-,51-,52-,53+,54-/m0/s1
• InChIKey: PAZRQSGPTMQEEF-WFMKRGBOSA-N
• XLogP: 10.78
• TPSA: 190.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 48
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	972.49
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	7
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,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-[2-(dimethylamino)ethyl]carbamate?

The IUPAC name of [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-[2-(dimethylamino)ethyl]carbamate (CID 118254522) is [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-[2-(dimethylamino)ethyl]carbamate.

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

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

The InChIKey is PAZRQSGPTMQEEF-WFMKRGBOSA-N. The full InChI is InChI=1S/C55H109N3O10/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-49(60)57-46(50(61)47(59)40-38-36-34-32-30-18-16-14-12-10-8-6-2)44-66-54-53(64)52(63)51(62)48(68-54)45-67-55(65)56-42-43-58(3)4/h46-48,50-54,59,61-64H,5-45H2,1-4H3,(H,56,65)(H,57,60)/t46-,47+,48+,50-,51-,52-,53+,54-/m0/s1.

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

[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-[2-(dimethylamino)ethyl]carbamate has a molecular weight of 972.49 g/mol, XLogP of 10.78, 48 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N-[2-(dimethylamino)ethyl]carbamate is sourced from PubChem (CID 118254522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).