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

C44H87N3O10 — CID 118121740

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

[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexadecylcarbamoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N,N-dimethylcarbamate (PubChem CID 118121740) has the molecular formula C44H87N3O10 and a molecular weight of 818.19 g/mol. Its IUPAC name is [(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexadecylcarbamoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexadecylcarbamoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N,N-dimethylcarbamate
• PubChem CID: 118121740
• Molecular Formula: C44H87N3O10
• Molecular Weight: 818.19 g/mol
• Exact Mass: 817.64
• IUPAC Name: [(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexadecylcarbamoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N,N-dimethylcarbamate
• SMILES: CCCCCCCCCCCCCCCCNC(=O)N[C@@H](CO[C@H]1OC(COC(=O)N(C)C)[C@H](O)[C@H](O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C44H87N3O10/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-45-43(53)46-35(38(49)36(48)31-29-27-25-23-21-18-16-14-12-10-8-6-2)33-55-42-41(52)40(51)39(50)37(57-42)34-56-44(54)47(3)4/h35-42,48-52H,5-34H2,1-4H3,(H2,45,46,53)/t35-,36+,37?,38-,39-,40-,41?,42-/m0/s1
• InChIKey: PTCJUNKCVXRHTD-CAJBSYCISA-N
• XLogP: 7.47
• TPSA: 190.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.19
LogP ≤ 5	7.47
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 [(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexadecylcarbamoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N,N-dimethylcarbamate?

The IUPAC name of [(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexadecylcarbamoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N,N-dimethylcarbamate (CID 118121740) is [(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexadecylcarbamoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N,N-dimethylcarbamate.

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

The canonical SMILES for [(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexadecylcarbamoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N,N-dimethylcarbamate is CCCCCCCCCCCCCCCCNC(=O)N[C@@H](CO[C@H]1OC(COC(=O)N(C)C)[C@H](O)[C@H](O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.

What is the InChIKey of [(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexadecylcarbamoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N,N-dimethylcarbamate?

The InChIKey is PTCJUNKCVXRHTD-CAJBSYCISA-N. The full InChI is InChI=1S/C44H87N3O10/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-45-43(53)46-35(38(49)36(48)31-29-27-25-23-21-18-16-14-12-10-8-6-2)33-55-42-41(52)40(51)39(50)37(57-42)34-56-44(54)47(3)4/h35-42,48-52H,5-34H2,1-4H3,(H2,45,46,53)/t35-,36+,37?,38-,39-,40-,41?,42-/m0/s1.

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

[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexadecylcarbamoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N,N-dimethylcarbamate has a molecular weight of 818.19 g/mol, XLogP of 7.47, 36 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexadecylcarbamoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl N,N-dimethylcarbamate is sourced from PubChem (CID 118121740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).