1,4,7,10,13,17,20,23,26,29,33,36,39,42,45-pentadecaoxacyclooctatetracontane-14,16,30,32,46,48-hexone

C33H54O21 — CID 11029119

IUPAC1,4,7,10,13,17,20,23,26,29,33,36,39,42,45-pentadecaoxacyclooctatetracontane-14,16,30,32,46,48-hexone
SMILESO=C1CC(=O)OCCOCCOCCOCCOC(=O)CC(=O)OCCOCCOCCOCCOC(=O)CC(=O)OCCOCCOCCOCCO1
InChIInChI=1S/C33H54O21/c34-28-25-29(35)51-21-15-45-9-3-41-5-11-47-17-23-53-32(38)27-33(39)54-24-18-48-12-6-42-4-10-46-16-22-52-31(37)26-30(36)50-20-14-44-8-2-40-1-7-43-13-19-49-28/h1-27H2
InChIKeyQCRBILAHWCXXAE-UHFFFAOYSA-N
MW786.77 g/mol
LogP-1.42
Rot. Bonds

About 1,4,7,10,13,17,20,23,26,29,33,36,39,42,45-pentadecaoxacyclooctatetracontane-14,16,30,32,46,48-hexone

1,4,7,10,13,17,20,23,26,29,33,36,39,42,45-pentadecaoxacyclooctatetracontane-14,16,30,32,46,48-hexone (PubChem CID 11029119) has the molecular formula C33H54O21 and a molecular weight of 786.77 g/mol. Its IUPAC name is 1,4,7,10,13,17,20,23,26,29,33,36,39,42,45-pentadecaoxacyclooctatetracontane-14,16,30,32,46,48-hexone.

Molecular Properties

Compound Name1,4,7,10,13,17,20,23,26,29,33,36,39,42,45-pentadecaoxacyclooctatetracontane-14,16,30,32,46,48-hexone
PubChem CID11029119
Molecular FormulaC33H54O21
Molecular Weight786.77 g/mol
Exact Mass786.32
IUPAC Name1,4,7,10,13,17,20,23,26,29,33,36,39,42,45-pentadecaoxacyclooctatetracontane-14,16,30,32,46,48-hexone
SMILESO=C1CC(=O)OCCOCCOCCOCCOC(=O)CC(=O)OCCOCCOCCOCCOC(=O)CC(=O)OCCOCCOCCOCCO1
InChIInChI=1S/C33H54O21/c34-28-25-29(35)51-21-15-45-9-3-41-5-11-47-17-23-53-32(38)27-33(39)54-24-18-48-12-6-42-4-10-46-16-22-52-31(37)26-30(36)50-20-14-44-8-2-40-1-7-43-13-19-49-28/h1-27H2
InChIKeyQCRBILAHWCXXAE-UHFFFAOYSA-N
XLogP-1.42
TPSA240.87 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.77
LogP ≤ 5-1.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1,4,7,10,13,17,20,23,26,29,33,36,39,42,45-pentadecaoxacyclooctatetracontane-14,16,30,32,46,48-hexone 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 1,4,7,10,13,17,20,23,26,29,33,36,39,42,45-pentadecaoxacyclooctatetracontane-14,16,30,32,46,48-hexone?
The IUPAC name of 1,4,7,10,13,17,20,23,26,29,33,36,39,42,45-pentadecaoxacyclooctatetracontane-14,16,30,32,46,48-hexone (CID 11029119) is 1,4,7,10,13,17,20,23,26,29,33,36,39,42,45-pentadecaoxacyclooctatetracontane-14,16,30,32,46,48-hexone.
What is the SMILES notation for 1,4,7,10,13,17,20,23,26,29,33,36,39,42,45-pentadecaoxacyclooctatetracontane-14,16,30,32,46,48-hexone?
The canonical SMILES for 1,4,7,10,13,17,20,23,26,29,33,36,39,42,45-pentadecaoxacyclooctatetracontane-14,16,30,32,46,48-hexone is O=C1CC(=O)OCCOCCOCCOCCOC(=O)CC(=O)OCCOCCOCCOCCOC(=O)CC(=O)OCCOCCOCCOCCO1.
What is the InChIKey of 1,4,7,10,13,17,20,23,26,29,33,36,39,42,45-pentadecaoxacyclooctatetracontane-14,16,30,32,46,48-hexone?
The InChIKey is QCRBILAHWCXXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54O21/c34-28-25-29(35)51-21-15-45-9-3-41-5-11-47-17-23-53-32(38)27-33(39)54-24-18-48-12-6-42-4-10-46-16-22-52-31(37)26-30(36)50-20-14-44-8-2-40-1-7-43-13-19-49-28/h1-27H2.
What are the key properties of 1,4,7,10,13,17,20,23,26,29,33,36,39,42,45-pentadecaoxacyclooctatetracontane-14,16,30,32,46,48-hexone?
1,4,7,10,13,17,20,23,26,29,33,36,39,42,45-pentadecaoxacyclooctatetracontane-14,16,30,32,46,48-hexone has a molecular weight of 786.77 g/mol, XLogP of -1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13,17,20,23,26,29,33,36,39,42,45-pentadecaoxacyclooctatetracontane-14,16,30,32,46,48-hexone is sourced from PubChem (CID 11029119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).