tert-butyl N-[(E,2S,3R)-1-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate

C31H58N2O9 — CID 101149021

About tert-butyl N-[(E,2S,3R)-1-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate

tert-butyl N-[(E,2S,3R)-1-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate (PubChem CID 101149021) has the molecular formula C31H58N2O9 and a molecular weight of 602.81 g/mol. Its IUPAC name is tert-butyl N-[(E,2S,3R)-1-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(E,2S,3R)-1-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate
• PubChem CID: 101149021
• Molecular Formula: C31H58N2O9
• Molecular Weight: 602.81 g/mol
• Exact Mass: 602.41
• IUPAC Name: tert-butyl N-[(E,2S,3R)-1-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H58N2O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(36)23(33-30(39)42-31(3,4)5)21-40-29-26(32-22(2)35)28(38)27(37)25(20-34)41-29/h18-19,23-29,34,36-38H,6-17,20-21H2,1-5H3,(H,32,35)(H,33,39)/b19-18+/t23-,24+,25+,26+,27-,28+,29-/m0/s1
• InChIKey: QNPJLTWUINILBD-PVJOVLEOSA-N
• XLogP: 3.46
• TPSA: 166.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.81
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S,3R)-1-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(E,2S,3R)-1-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate (CID 101149021) is tert-butyl N-[(E,2S,3R)-1-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(E,2S,3R)-1-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(E,2S,3R)-1-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(E,2S,3R)-1-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate?

The InChIKey is QNPJLTWUINILBD-PVJOVLEOSA-N. The full InChI is InChI=1S/C31H58N2O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(36)23(33-30(39)42-31(3,4)5)21-40-29-26(32-22(2)35)28(38)27(37)25(20-34)41-29/h18-19,23-29,34,36-38H,6-17,20-21H2,1-5H3,(H,32,35)(H,33,39)/b19-18+/t23-,24+,25+,26+,27-,28+,29-/m0/s1.

What are the key properties of tert-butyl N-[(E,2S,3R)-1-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate?

tert-butyl N-[(E,2S,3R)-1-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate has a molecular weight of 602.81 g/mol, XLogP of 3.46, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E,2S,3R)-1-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]carbamate is sourced from PubChem (CID 101149021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).