[(2R,3R,4S,5R,6S)-3,4,5-tris(11-azidoundecanoyloxy)-6-methoxyoxan-2-yl]methyl 11-azidoundecanoate

C51H90N12O10 — CID 102393078

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-tris(11-azidoundecanoyloxy)-6-methoxyoxan-2-yl]methyl 11-azidoundecanoate
SMILESCO[C@H]1O[C@H](COC(=O)CCCCCCCCCCN=[N+]=[N-])[C@@H](OC(=O)CCCCCCCCCCN=[N+]=[N-])[C@H](OC(=O)CCCCCCCCCCN=[N+]=[N-])[C@H]1OC(=O)CCCCCCCCCCN=[N+]=[N-]
InChIInChI=1S/C51H90N12O10/c1-68-51-50(73-47(67)37-29-21-13-5-9-17-25-33-41-59-63-55)49(72-46(66)36-28-20-12-4-8-16-24-32-40-58-62-54)48(71-45(65)35-27-19-11-3-7-15-23-31-39-57-61-53)43(70-51)42-69-44(64)34-26-18-10-2-6-14-22-30-38-56-60-52/h43,48-51H,2-42H2,1H3/t43-,48-,49+,50-,51+/m1/s1
InChIKeyKSLMHLFAPQOVRK-UVNJUYEKSA-N
MW1031.35 g/mol
LogP14.92
Rot. Bonds50

About [(2R,3R,4S,5R,6S)-3,4,5-tris(11-azidoundecanoyloxy)-6-methoxyoxan-2-yl]methyl 11-azidoundecanoate

[(2R,3R,4S,5R,6S)-3,4,5-tris(11-azidoundecanoyloxy)-6-methoxyoxan-2-yl]methyl 11-azidoundecanoate (PubChem CID 102393078) has the molecular formula C51H90N12O10 and a molecular weight of 1031.35 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-tris(11-azidoundecanoyloxy)-6-methoxyoxan-2-yl]methyl 11-azidoundecanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-tris(11-azidoundecanoyloxy)-6-methoxyoxan-2-yl]methyl 11-azidoundecanoate
PubChem CID102393078
Molecular FormulaC51H90N12O10
Molecular Weight1031.35 g/mol
Exact Mass1030.69
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-tris(11-azidoundecanoyloxy)-6-methoxyoxan-2-yl]methyl 11-azidoundecanoate
SMILESCO[C@H]1O[C@H](COC(=O)CCCCCCCCCCN=[N+]=[N-])[C@@H](OC(=O)CCCCCCCCCCN=[N+]=[N-])[C@H](OC(=O)CCCCCCCCCCN=[N+]=[N-])[C@H]1OC(=O)CCCCCCCCCCN=[N+]=[N-]
InChIInChI=1S/C51H90N12O10/c1-68-51-50(73-47(67)37-29-21-13-5-9-17-25-33-41-59-63-55)49(72-46(66)36-28-20-12-4-8-16-24-32-40-58-62-54)48(71-45(65)35-27-19-11-3-7-15-23-31-39-57-61-53)43(70-51)42-69-44(64)34-26-18-10-2-6-14-22-30-38-56-60-52/h43,48-51H,2-42H2,1H3/t43-,48-,49+,50-,51+/m1/s1
InChIKeyKSLMHLFAPQOVRK-UVNJUYEKSA-N
XLogP14.92
TPSA318.70 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds50
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.35
LogP ≤ 514.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6S)-3,4,5-tris(11-azidoundecanoyloxy)-6-methoxyoxan-2-yl]methyl 11-azidoundecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tris(11-azidoundecanoyloxy)-6-methoxyoxan-2-yl]methyl 11-azidoundecanoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tris(11-azidoundecanoyloxy)-6-methoxyoxan-2-yl]methyl 11-azidoundecanoate (CID 102393078) is [(2R,3R,4S,5R,6S)-3,4,5-tris(11-azidoundecanoyloxy)-6-methoxyoxan-2-yl]methyl 11-azidoundecanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-tris(11-azidoundecanoyloxy)-6-methoxyoxan-2-yl]methyl 11-azidoundecanoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-tris(11-azidoundecanoyloxy)-6-methoxyoxan-2-yl]methyl 11-azidoundecanoate is CO[C@H]1O[C@H](COC(=O)CCCCCCCCCCN=[N+]=[N-])[C@@H](OC(=O)CCCCCCCCCCN=[N+]=[N-])[C@H](OC(=O)CCCCCCCCCCN=[N+]=[N-])[C@H]1OC(=O)CCCCCCCCCCN=[N+]=[N-].
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-tris(11-azidoundecanoyloxy)-6-methoxyoxan-2-yl]methyl 11-azidoundecanoate?
The InChIKey is KSLMHLFAPQOVRK-UVNJUYEKSA-N. The full InChI is InChI=1S/C51H90N12O10/c1-68-51-50(73-47(67)37-29-21-13-5-9-17-25-33-41-59-63-55)49(72-46(66)36-28-20-12-4-8-16-24-32-40-58-62-54)48(71-45(65)35-27-19-11-3-7-15-23-31-39-57-61-53)43(70-51)42-69-44(64)34-26-18-10-2-6-14-22-30-38-56-60-52/h43,48-51H,2-42H2,1H3/t43-,48-,49+,50-,51+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-tris(11-azidoundecanoyloxy)-6-methoxyoxan-2-yl]methyl 11-azidoundecanoate?
[(2R,3R,4S,5R,6S)-3,4,5-tris(11-azidoundecanoyloxy)-6-methoxyoxan-2-yl]methyl 11-azidoundecanoate has a molecular weight of 1031.35 g/mol, XLogP of 14.92, 50 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-tris(11-azidoundecanoyloxy)-6-methoxyoxan-2-yl]methyl 11-azidoundecanoate is sourced from PubChem (CID 102393078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).