26,36-dioxa-6,12,19,43-tetrazaheptacyclo[39.3.1.117,21.05,44.013,18.020,25.037,42]hexatetraconta-1(45),2,4,13,15,17(46),18,20,22,24,37,39,41,43-tetradecaene-7,11,27,35-tetrone

C40H36N4O6 — CID 100979922

IUPAC26,36-dioxa-6,12,19,43-tetrazaheptacyclo[39.3.1.117,21.05,44.013,18.020,25.037,42]hexatetraconta-1(45),2,4,13,15,17(46),18,20,22,24,37,39,41,43-tetradecaene-7,11,27,35-tetrone
SMILESO=C1CCCC(=O)Nc2cccc3cc4cccc(c4nc23)OC(=O)CCCCCCCC(=O)Oc2cccc3cc4cccc(c4nc23)N1
InChIInChI=1S/C40H36N4O6/c45-33-19-10-20-34(46)42-30-16-7-12-26-24-28-14-9-18-32(40(28)44-38(26)30)50-36(48)22-5-3-1-2-4-21-35(47)49-31-17-8-13-27-23-25-11-6-15-29(41-33)37(25)43-39(27)31/h6-9,11-18,23-24H,1-5,10,19-22H2,(H,41,45)(H,42,46)
InChIKeyUMWSPJXXRUKLLD-UHFFFAOYSA-N
MW668.75 g/mol
LogP8.39
Rot. Bonds

About 26,36-dioxa-6,12,19,43-tetrazaheptacyclo[39.3.1.117,21.05,44.013,18.020,25.037,42]hexatetraconta-1(45),2,4,13,15,17(46),18,20,22,24,37,39,41,43-tetradecaene-7,11,27,35-tetrone

26,36-dioxa-6,12,19,43-tetrazaheptacyclo[39.3.1.117,21.05,44.013,18.020,25.037,42]hexatetraconta-1(45),2,4,13,15,17(46),18,20,22,24,37,39,41,43-tetradecaene-7,11,27,35-tetrone (PubChem CID 100979922) has the molecular formula C40H36N4O6 and a molecular weight of 668.75 g/mol. Its IUPAC name is 26,36-dioxa-6,12,19,43-tetrazaheptacyclo[39.3.1.117,21.05,44.013,18.020,25.037,42]hexatetraconta-1(45),2,4,13,15,17(46),18,20,22,24,37,39,41,43-tetradecaene-7,11,27,35-tetrone.

Molecular Properties

Compound Name26,36-dioxa-6,12,19,43-tetrazaheptacyclo[39.3.1.117,21.05,44.013,18.020,25.037,42]hexatetraconta-1(45),2,4,13,15,17(46),18,20,22,24,37,39,41,43-tetradecaene-7,11,27,35-tetrone
PubChem CID100979922
Molecular FormulaC40H36N4O6
Molecular Weight668.75 g/mol
Exact Mass668.26
IUPAC Name26,36-dioxa-6,12,19,43-tetrazaheptacyclo[39.3.1.117,21.05,44.013,18.020,25.037,42]hexatetraconta-1(45),2,4,13,15,17(46),18,20,22,24,37,39,41,43-tetradecaene-7,11,27,35-tetrone
SMILESO=C1CCCC(=O)Nc2cccc3cc4cccc(c4nc23)OC(=O)CCCCCCCC(=O)Oc2cccc3cc4cccc(c4nc23)N1
InChIInChI=1S/C40H36N4O6/c45-33-19-10-20-34(46)42-30-16-7-12-26-24-28-14-9-18-32(40(28)44-38(26)30)50-36(48)22-5-3-1-2-4-21-35(47)49-31-17-8-13-27-23-25-11-6-15-29(41-33)37(25)43-39(27)31/h6-9,11-18,23-24H,1-5,10,19-22H2,(H,41,45)(H,42,46)
InChIKeyUMWSPJXXRUKLLD-UHFFFAOYSA-N
XLogP8.39
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.75
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 26,36-dioxa-6,12,19,43-tetrazaheptacyclo[39.3.1.117,21.05,44.013,18.020,25.037,42]hexatetraconta-1(45),2,4,13,15,17(46),18,20,22,24,37,39,41,43-tetradecaene-7,11,27,35-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26,36-dioxa-6,12,19,43-tetrazaheptacyclo[39.3.1.117,21.05,44.013,18.020,25.037,42]hexatetraconta-1(45),2,4,13,15,17(46),18,20,22,24,37,39,41,43-tetradecaene-7,11,27,35-tetrone?
The IUPAC name of 26,36-dioxa-6,12,19,43-tetrazaheptacyclo[39.3.1.117,21.05,44.013,18.020,25.037,42]hexatetraconta-1(45),2,4,13,15,17(46),18,20,22,24,37,39,41,43-tetradecaene-7,11,27,35-tetrone (CID 100979922) is 26,36-dioxa-6,12,19,43-tetrazaheptacyclo[39.3.1.117,21.05,44.013,18.020,25.037,42]hexatetraconta-1(45),2,4,13,15,17(46),18,20,22,24,37,39,41,43-tetradecaene-7,11,27,35-tetrone.
What is the SMILES notation for 26,36-dioxa-6,12,19,43-tetrazaheptacyclo[39.3.1.117,21.05,44.013,18.020,25.037,42]hexatetraconta-1(45),2,4,13,15,17(46),18,20,22,24,37,39,41,43-tetradecaene-7,11,27,35-tetrone?
The canonical SMILES for 26,36-dioxa-6,12,19,43-tetrazaheptacyclo[39.3.1.117,21.05,44.013,18.020,25.037,42]hexatetraconta-1(45),2,4,13,15,17(46),18,20,22,24,37,39,41,43-tetradecaene-7,11,27,35-tetrone is O=C1CCCC(=O)Nc2cccc3cc4cccc(c4nc23)OC(=O)CCCCCCCC(=O)Oc2cccc3cc4cccc(c4nc23)N1.
What is the InChIKey of 26,36-dioxa-6,12,19,43-tetrazaheptacyclo[39.3.1.117,21.05,44.013,18.020,25.037,42]hexatetraconta-1(45),2,4,13,15,17(46),18,20,22,24,37,39,41,43-tetradecaene-7,11,27,35-tetrone?
The InChIKey is UMWSPJXXRUKLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N4O6/c45-33-19-10-20-34(46)42-30-16-7-12-26-24-28-14-9-18-32(40(28)44-38(26)30)50-36(48)22-5-3-1-2-4-21-35(47)49-31-17-8-13-27-23-25-11-6-15-29(41-33)37(25)43-39(27)31/h6-9,11-18,23-24H,1-5,10,19-22H2,(H,41,45)(H,42,46).
What are the key properties of 26,36-dioxa-6,12,19,43-tetrazaheptacyclo[39.3.1.117,21.05,44.013,18.020,25.037,42]hexatetraconta-1(45),2,4,13,15,17(46),18,20,22,24,37,39,41,43-tetradecaene-7,11,27,35-tetrone?
26,36-dioxa-6,12,19,43-tetrazaheptacyclo[39.3.1.117,21.05,44.013,18.020,25.037,42]hexatetraconta-1(45),2,4,13,15,17(46),18,20,22,24,37,39,41,43-tetradecaene-7,11,27,35-tetrone has a molecular weight of 668.75 g/mol, XLogP of 8.39, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 26,36-dioxa-6,12,19,43-tetrazaheptacyclo[39.3.1.117,21.05,44.013,18.020,25.037,42]hexatetraconta-1(45),2,4,13,15,17(46),18,20,22,24,37,39,41,43-tetradecaene-7,11,27,35-tetrone is sourced from PubChem (CID 100979922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).