11,20,35,40-tetraoxa-3,28-diazapentacyclo[39.3.1.130,34.04,9.022,27]hexatetraconta-1(45),4,6,8,15,22,24,26,30(46),31,33,37,41,43-tetradecaene-2,10,21,29-tetrone

C40H38N2O8 — CID 102160781

IUPAC11,20,35,40-tetraoxa-3,28-diazapentacyclo[39.3.1.130,34.04,9.022,27]hexatetraconta-1(45),4,6,8,15,22,24,26,30(46),31,33,37,41,43-tetradecaene-2,10,21,29-tetrone
SMILESO=C1Nc2ccccc2C(=O)OCCCC=CCCCOC(=O)c2ccccc2NC(=O)c2cccc(c2)OCC=CCOc2cccc1c2
InChIInChI=1S/C40H38N2O8/c43-37-29-15-13-17-31(27-29)47-23-11-12-24-48-32-18-14-16-30(28-32)38(44)42-36-22-8-6-20-34(36)40(46)50-26-10-4-2-1-3-9-25-49-39(45)33-19-5-7-21-35(33)41-37/h1-2,5-8,11-22,27-28H,3-4,9-10,23-26H2,(H,41,43)(H,42,44)
InChIKeyKNCLNHANSNMYIX-UHFFFAOYSA-N
MW674.75 g/mol
LogP7.65
Rot. Bonds

About 11,20,35,40-tetraoxa-3,28-diazapentacyclo[39.3.1.130,34.04,9.022,27]hexatetraconta-1(45),4,6,8,15,22,24,26,30(46),31,33,37,41,43-tetradecaene-2,10,21,29-tetrone

11,20,35,40-tetraoxa-3,28-diazapentacyclo[39.3.1.130,34.04,9.022,27]hexatetraconta-1(45),4,6,8,15,22,24,26,30(46),31,33,37,41,43-tetradecaene-2,10,21,29-tetrone (PubChem CID 102160781) has the molecular formula C40H38N2O8 and a molecular weight of 674.75 g/mol. Its IUPAC name is 11,20,35,40-tetraoxa-3,28-diazapentacyclo[39.3.1.130,34.04,9.022,27]hexatetraconta-1(45),4,6,8,15,22,24,26,30(46),31,33,37,41,43-tetradecaene-2,10,21,29-tetrone.

Molecular Properties

Compound Name11,20,35,40-tetraoxa-3,28-diazapentacyclo[39.3.1.130,34.04,9.022,27]hexatetraconta-1(45),4,6,8,15,22,24,26,30(46),31,33,37,41,43-tetradecaene-2,10,21,29-tetrone
PubChem CID102160781
Molecular FormulaC40H38N2O8
Molecular Weight674.75 g/mol
Exact Mass674.26
IUPAC Name11,20,35,40-tetraoxa-3,28-diazapentacyclo[39.3.1.130,34.04,9.022,27]hexatetraconta-1(45),4,6,8,15,22,24,26,30(46),31,33,37,41,43-tetradecaene-2,10,21,29-tetrone
SMILESO=C1Nc2ccccc2C(=O)OCCCC=CCCCOC(=O)c2ccccc2NC(=O)c2cccc(c2)OCC=CCOc2cccc1c2
InChIInChI=1S/C40H38N2O8/c43-37-29-15-13-17-31(27-29)47-23-11-12-24-48-32-18-14-16-30(28-32)38(44)42-36-22-8-6-20-34(36)40(46)50-26-10-4-2-1-3-9-25-49-39(45)33-19-5-7-21-35(33)41-37/h1-2,5-8,11-22,27-28H,3-4,9-10,23-26H2,(H,41,43)(H,42,44)
InChIKeyKNCLNHANSNMYIX-UHFFFAOYSA-N
XLogP7.65
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.75
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 11,20,35,40-tetraoxa-3,28-diazapentacyclo[39.3.1.130,34.04,9.022,27]hexatetraconta-1(45),4,6,8,15,22,24,26,30(46),31,33,37,41,43-tetradecaene-2,10,21,29-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,20,35,40-tetraoxa-3,28-diazapentacyclo[39.3.1.130,34.04,9.022,27]hexatetraconta-1(45),4,6,8,15,22,24,26,30(46),31,33,37,41,43-tetradecaene-2,10,21,29-tetrone?
The IUPAC name of 11,20,35,40-tetraoxa-3,28-diazapentacyclo[39.3.1.130,34.04,9.022,27]hexatetraconta-1(45),4,6,8,15,22,24,26,30(46),31,33,37,41,43-tetradecaene-2,10,21,29-tetrone (CID 102160781) is 11,20,35,40-tetraoxa-3,28-diazapentacyclo[39.3.1.130,34.04,9.022,27]hexatetraconta-1(45),4,6,8,15,22,24,26,30(46),31,33,37,41,43-tetradecaene-2,10,21,29-tetrone.
What is the SMILES notation for 11,20,35,40-tetraoxa-3,28-diazapentacyclo[39.3.1.130,34.04,9.022,27]hexatetraconta-1(45),4,6,8,15,22,24,26,30(46),31,33,37,41,43-tetradecaene-2,10,21,29-tetrone?
The canonical SMILES for 11,20,35,40-tetraoxa-3,28-diazapentacyclo[39.3.1.130,34.04,9.022,27]hexatetraconta-1(45),4,6,8,15,22,24,26,30(46),31,33,37,41,43-tetradecaene-2,10,21,29-tetrone is O=C1Nc2ccccc2C(=O)OCCCC=CCCCOC(=O)c2ccccc2NC(=O)c2cccc(c2)OCC=CCOc2cccc1c2.
What is the InChIKey of 11,20,35,40-tetraoxa-3,28-diazapentacyclo[39.3.1.130,34.04,9.022,27]hexatetraconta-1(45),4,6,8,15,22,24,26,30(46),31,33,37,41,43-tetradecaene-2,10,21,29-tetrone?
The InChIKey is KNCLNHANSNMYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N2O8/c43-37-29-15-13-17-31(27-29)47-23-11-12-24-48-32-18-14-16-30(28-32)38(44)42-36-22-8-6-20-34(36)40(46)50-26-10-4-2-1-3-9-25-49-39(45)33-19-5-7-21-35(33)41-37/h1-2,5-8,11-22,27-28H,3-4,9-10,23-26H2,(H,41,43)(H,42,44).
What are the key properties of 11,20,35,40-tetraoxa-3,28-diazapentacyclo[39.3.1.130,34.04,9.022,27]hexatetraconta-1(45),4,6,8,15,22,24,26,30(46),31,33,37,41,43-tetradecaene-2,10,21,29-tetrone?
11,20,35,40-tetraoxa-3,28-diazapentacyclo[39.3.1.130,34.04,9.022,27]hexatetraconta-1(45),4,6,8,15,22,24,26,30(46),31,33,37,41,43-tetradecaene-2,10,21,29-tetrone has a molecular weight of 674.75 g/mol, XLogP of 7.65, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11,20,35,40-tetraoxa-3,28-diazapentacyclo[39.3.1.130,34.04,9.022,27]hexatetraconta-1(45),4,6,8,15,22,24,26,30(46),31,33,37,41,43-tetradecaene-2,10,21,29-tetrone is sourced from PubChem (CID 102160781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).