26,33-dioxa-6,12,19,40-tetrazaheptacyclo[36.3.1.117,21.05,41.013,18.020,25.034,39]tritetraconta-1(42),2,4,13,15,17(43),18,20,22,24,34,36,38,40-tetradecaene-7,11,27,32-tetrone

C37H30N4O6 — CID 100979921

IUPAC26,33-dioxa-6,12,19,40-tetrazaheptacyclo[36.3.1.117,21.05,41.013,18.020,25.034,39]tritetraconta-1(42),2,4,13,15,17(43),18,20,22,24,34,36,38,40-tetradecaene-7,11,27,32-tetrone
SMILESO=C1CCCC(=O)Nc2cccc3cc4cccc(c4nc23)OC(=O)CCCCC(=O)Oc2cccc3cc4cccc(c4nc23)N1
InChIInChI=1S/C37H30N4O6/c42-30-16-7-17-31(43)39-27-13-4-9-23-21-25-11-6-15-29(37(25)41-35(23)27)47-33(45)19-2-1-18-32(44)46-28-14-5-10-24-20-22-8-3-12-26(38-30)34(22)40-36(24)28/h3-6,8-15,20-21H,1-2,7,16-19H2,(H,38,42)(H,39,43)
InChIKeyGTJPQODCJUWJEI-UHFFFAOYSA-N
MW626.67 g/mol
LogP7.22
Rot. Bonds

About 26,33-dioxa-6,12,19,40-tetrazaheptacyclo[36.3.1.117,21.05,41.013,18.020,25.034,39]tritetraconta-1(42),2,4,13,15,17(43),18,20,22,24,34,36,38,40-tetradecaene-7,11,27,32-tetrone

26,33-dioxa-6,12,19,40-tetrazaheptacyclo[36.3.1.117,21.05,41.013,18.020,25.034,39]tritetraconta-1(42),2,4,13,15,17(43),18,20,22,24,34,36,38,40-tetradecaene-7,11,27,32-tetrone (PubChem CID 100979921) has the molecular formula C37H30N4O6 and a molecular weight of 626.67 g/mol. Its IUPAC name is 26,33-dioxa-6,12,19,40-tetrazaheptacyclo[36.3.1.117,21.05,41.013,18.020,25.034,39]tritetraconta-1(42),2,4,13,15,17(43),18,20,22,24,34,36,38,40-tetradecaene-7,11,27,32-tetrone.

Molecular Properties

Compound Name26,33-dioxa-6,12,19,40-tetrazaheptacyclo[36.3.1.117,21.05,41.013,18.020,25.034,39]tritetraconta-1(42),2,4,13,15,17(43),18,20,22,24,34,36,38,40-tetradecaene-7,11,27,32-tetrone
PubChem CID100979921
Molecular FormulaC37H30N4O6
Molecular Weight626.67 g/mol
Exact Mass626.22
IUPAC Name26,33-dioxa-6,12,19,40-tetrazaheptacyclo[36.3.1.117,21.05,41.013,18.020,25.034,39]tritetraconta-1(42),2,4,13,15,17(43),18,20,22,24,34,36,38,40-tetradecaene-7,11,27,32-tetrone
SMILESO=C1CCCC(=O)Nc2cccc3cc4cccc(c4nc23)OC(=O)CCCCC(=O)Oc2cccc3cc4cccc(c4nc23)N1
InChIInChI=1S/C37H30N4O6/c42-30-16-7-17-31(43)39-27-13-4-9-23-21-25-11-6-15-29(37(25)41-35(23)27)47-33(45)19-2-1-18-32(44)46-28-14-5-10-24-20-22-8-3-12-26(38-30)34(22)40-36(24)28/h3-6,8-15,20-21H,1-2,7,16-19H2,(H,38,42)(H,39,43)
InChIKeyGTJPQODCJUWJEI-UHFFFAOYSA-N
XLogP7.22
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.67
LogP ≤ 57.22
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 26,33-dioxa-6,12,19,40-tetrazaheptacyclo[36.3.1.117,21.05,41.013,18.020,25.034,39]tritetraconta-1(42),2,4,13,15,17(43),18,20,22,24,34,36,38,40-tetradecaene-7,11,27,32-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26,33-dioxa-6,12,19,40-tetrazaheptacyclo[36.3.1.117,21.05,41.013,18.020,25.034,39]tritetraconta-1(42),2,4,13,15,17(43),18,20,22,24,34,36,38,40-tetradecaene-7,11,27,32-tetrone?
The IUPAC name of 26,33-dioxa-6,12,19,40-tetrazaheptacyclo[36.3.1.117,21.05,41.013,18.020,25.034,39]tritetraconta-1(42),2,4,13,15,17(43),18,20,22,24,34,36,38,40-tetradecaene-7,11,27,32-tetrone (CID 100979921) is 26,33-dioxa-6,12,19,40-tetrazaheptacyclo[36.3.1.117,21.05,41.013,18.020,25.034,39]tritetraconta-1(42),2,4,13,15,17(43),18,20,22,24,34,36,38,40-tetradecaene-7,11,27,32-tetrone.
What is the SMILES notation for 26,33-dioxa-6,12,19,40-tetrazaheptacyclo[36.3.1.117,21.05,41.013,18.020,25.034,39]tritetraconta-1(42),2,4,13,15,17(43),18,20,22,24,34,36,38,40-tetradecaene-7,11,27,32-tetrone?
The canonical SMILES for 26,33-dioxa-6,12,19,40-tetrazaheptacyclo[36.3.1.117,21.05,41.013,18.020,25.034,39]tritetraconta-1(42),2,4,13,15,17(43),18,20,22,24,34,36,38,40-tetradecaene-7,11,27,32-tetrone is O=C1CCCC(=O)Nc2cccc3cc4cccc(c4nc23)OC(=O)CCCCC(=O)Oc2cccc3cc4cccc(c4nc23)N1.
What is the InChIKey of 26,33-dioxa-6,12,19,40-tetrazaheptacyclo[36.3.1.117,21.05,41.013,18.020,25.034,39]tritetraconta-1(42),2,4,13,15,17(43),18,20,22,24,34,36,38,40-tetradecaene-7,11,27,32-tetrone?
The InChIKey is GTJPQODCJUWJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N4O6/c42-30-16-7-17-31(43)39-27-13-4-9-23-21-25-11-6-15-29(37(25)41-35(23)27)47-33(45)19-2-1-18-32(44)46-28-14-5-10-24-20-22-8-3-12-26(38-30)34(22)40-36(24)28/h3-6,8-15,20-21H,1-2,7,16-19H2,(H,38,42)(H,39,43).
What are the key properties of 26,33-dioxa-6,12,19,40-tetrazaheptacyclo[36.3.1.117,21.05,41.013,18.020,25.034,39]tritetraconta-1(42),2,4,13,15,17(43),18,20,22,24,34,36,38,40-tetradecaene-7,11,27,32-tetrone?
26,33-dioxa-6,12,19,40-tetrazaheptacyclo[36.3.1.117,21.05,41.013,18.020,25.034,39]tritetraconta-1(42),2,4,13,15,17(43),18,20,22,24,34,36,38,40-tetradecaene-7,11,27,32-tetrone has a molecular weight of 626.67 g/mol, XLogP of 7.22, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 26,33-dioxa-6,12,19,40-tetrazaheptacyclo[36.3.1.117,21.05,41.013,18.020,25.034,39]tritetraconta-1(42),2,4,13,15,17(43),18,20,22,24,34,36,38,40-tetradecaene-7,11,27,32-tetrone is sourced from PubChem (CID 100979921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).