[(1S,4R,6E,9R,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(3-fluorophenyl)carbamate

C36H38FNO9 — CID 44634692

About [(1S,4R,6E,9R,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(3-fluorophenyl)carbamate

[(1S,4R,6E,9R,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(3-fluorophenyl)carbamate (PubChem CID 44634692) has the molecular formula C36H38FNO9 and a molecular weight of 647.70 g/mol. Its IUPAC name is [(1S,4R,6E,9R,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(3-fluorophenyl)carbamate.

Molecular Properties

• Compound Name: [(1S,4R,6E,9R,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(3-fluorophenyl)carbamate
• PubChem CID: 44634692
• Molecular Formula: C36H38FNO9
• Molecular Weight: 647.70 g/mol
• Exact Mass: 647.25
• IUPAC Name: [(1S,4R,6E,9R,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(3-fluorophenyl)carbamate
• SMILES: CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@@H]2OC(=O)[C@@H](Cc3ccccc3)C/C=C/C[C@H](Cc3ccccc3)C(=O)O[C@@H]12
• InChI: InChI=1S/C36H38FNO9/c1-43-35-32-31(30(29(22-39)44-35)47-36(42)38-28-18-10-17-27(37)21-28)45-33(40)25(19-23-11-4-2-5-12-23)15-8-9-16-26(34(41)46-32)20-24-13-6-3-7-14-24/h2-14,17-18,21,25-26,29-32,35,39H,15-16,19-20,22H2,1H3,(H,38,42)/b9-8+/t25-,26-,29-,30-,31+,32-,35+/m1/s1
• InChIKey: KBUAJHCEQJZYTH-JGNZDMPISA-N
• XLogP: 5.00
• TPSA: 129.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.70
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6E,9R,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(3-fluorophenyl)carbamate?

The IUPAC name of [(1S,4R,6E,9R,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(3-fluorophenyl)carbamate (CID 44634692) is [(1S,4R,6E,9R,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(3-fluorophenyl)carbamate.

What is the SMILES notation for [(1S,4R,6E,9R,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(3-fluorophenyl)carbamate?

The canonical SMILES for [(1S,4R,6E,9R,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(3-fluorophenyl)carbamate is CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2cccc(F)c2)[C@@H]2OC(=O)[C@@H](Cc3ccccc3)C/C=C/C[C@H](Cc3ccccc3)C(=O)O[C@@H]12.

What is the InChIKey of [(1S,4R,6E,9R,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(3-fluorophenyl)carbamate?

The InChIKey is KBUAJHCEQJZYTH-JGNZDMPISA-N. The full InChI is InChI=1S/C36H38FNO9/c1-43-35-32-31(30(29(22-39)44-35)47-36(42)38-28-18-10-17-27(37)21-28)45-33(40)25(19-23-11-4-2-5-12-23)15-8-9-16-26(34(41)46-32)20-24-13-6-3-7-14-24/h2-14,17-18,21,25-26,29-32,35,39H,15-16,19-20,22H2,1H3,(H,38,42)/b9-8+/t25-,26-,29-,30-,31+,32-,35+/m1/s1.

What are the key properties of [(1S,4R,6E,9R,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(3-fluorophenyl)carbamate?

[(1S,4R,6E,9R,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(3-fluorophenyl)carbamate has a molecular weight of 647.70 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6E,9R,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(3-fluorophenyl)carbamate is sourced from PubChem (CID 44634692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).