6,16-dioxa-23,30,40,47-tetrazaheptacyclo[43.3.1.121,25.05,48.017,22.024,29.041,46]pentaconta-1(48),2,4,17,19,21,23,25(50),26,28,41,43,45(49),46-tetradecaene-7,15,31,39-tetrone

C44H44N4O6 — CID 100979925

IUPAC6,16-dioxa-23,30,40,47-tetrazaheptacyclo[43.3.1.121,25.05,48.017,22.024,29.041,46]pentaconta-1(48),2,4,17,19,21,23,25(50),26,28,41,43,45(49),46-tetradecaene-7,15,31,39-tetrone
SMILESO=C1CCCCCCCC(=O)Nc2cccc3cc4cccc(c4nc23)OC(=O)CCCCCCCC(=O)Oc2cccc3cc4cccc(c4nc23)N1
InChIInChI=1S/C44H44N4O6/c49-37-23-7-3-1-4-8-24-38(50)46-34-20-12-16-30-28-32-18-14-22-36(44(32)48-42(30)34)54-40(52)26-10-6-2-5-9-25-39(51)53-35-21-13-17-31-27-29-15-11-19-33(45-37)41(29)47-43(31)35/h11-22,27-28H,1-10,23-26H2,(H,45,49)(H,46,50)
InChIKeyIRHLLGGSUXFJQX-UHFFFAOYSA-N
MW724.86 g/mol
LogP9.95
Rot. Bonds

About 6,16-dioxa-23,30,40,47-tetrazaheptacyclo[43.3.1.121,25.05,48.017,22.024,29.041,46]pentaconta-1(48),2,4,17,19,21,23,25(50),26,28,41,43,45(49),46-tetradecaene-7,15,31,39-tetrone

6,16-dioxa-23,30,40,47-tetrazaheptacyclo[43.3.1.121,25.05,48.017,22.024,29.041,46]pentaconta-1(48),2,4,17,19,21,23,25(50),26,28,41,43,45(49),46-tetradecaene-7,15,31,39-tetrone (PubChem CID 100979925) has the molecular formula C44H44N4O6 and a molecular weight of 724.86 g/mol. Its IUPAC name is 6,16-dioxa-23,30,40,47-tetrazaheptacyclo[43.3.1.121,25.05,48.017,22.024,29.041,46]pentaconta-1(48),2,4,17,19,21,23,25(50),26,28,41,43,45(49),46-tetradecaene-7,15,31,39-tetrone.

Molecular Properties

Compound Name6,16-dioxa-23,30,40,47-tetrazaheptacyclo[43.3.1.121,25.05,48.017,22.024,29.041,46]pentaconta-1(48),2,4,17,19,21,23,25(50),26,28,41,43,45(49),46-tetradecaene-7,15,31,39-tetrone
PubChem CID100979925
Molecular FormulaC44H44N4O6
Molecular Weight724.86 g/mol
Exact Mass724.33
IUPAC Name6,16-dioxa-23,30,40,47-tetrazaheptacyclo[43.3.1.121,25.05,48.017,22.024,29.041,46]pentaconta-1(48),2,4,17,19,21,23,25(50),26,28,41,43,45(49),46-tetradecaene-7,15,31,39-tetrone
SMILESO=C1CCCCCCCC(=O)Nc2cccc3cc4cccc(c4nc23)OC(=O)CCCCCCCC(=O)Oc2cccc3cc4cccc(c4nc23)N1
InChIInChI=1S/C44H44N4O6/c49-37-23-7-3-1-4-8-24-38(50)46-34-20-12-16-30-28-32-18-14-22-36(44(32)48-42(30)34)54-40(52)26-10-6-2-5-9-25-39(51)53-35-21-13-17-31-27-29-15-11-19-33(45-37)41(29)47-43(31)35/h11-22,27-28H,1-10,23-26H2,(H,45,49)(H,46,50)
InChIKeyIRHLLGGSUXFJQX-UHFFFAOYSA-N
XLogP9.95
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.86
LogP ≤ 59.95
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 6,16-dioxa-23,30,40,47-tetrazaheptacyclo[43.3.1.121,25.05,48.017,22.024,29.041,46]pentaconta-1(48),2,4,17,19,21,23,25(50),26,28,41,43,45(49),46-tetradecaene-7,15,31,39-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,16-dioxa-23,30,40,47-tetrazaheptacyclo[43.3.1.121,25.05,48.017,22.024,29.041,46]pentaconta-1(48),2,4,17,19,21,23,25(50),26,28,41,43,45(49),46-tetradecaene-7,15,31,39-tetrone?
The IUPAC name of 6,16-dioxa-23,30,40,47-tetrazaheptacyclo[43.3.1.121,25.05,48.017,22.024,29.041,46]pentaconta-1(48),2,4,17,19,21,23,25(50),26,28,41,43,45(49),46-tetradecaene-7,15,31,39-tetrone (CID 100979925) is 6,16-dioxa-23,30,40,47-tetrazaheptacyclo[43.3.1.121,25.05,48.017,22.024,29.041,46]pentaconta-1(48),2,4,17,19,21,23,25(50),26,28,41,43,45(49),46-tetradecaene-7,15,31,39-tetrone.
What is the SMILES notation for 6,16-dioxa-23,30,40,47-tetrazaheptacyclo[43.3.1.121,25.05,48.017,22.024,29.041,46]pentaconta-1(48),2,4,17,19,21,23,25(50),26,28,41,43,45(49),46-tetradecaene-7,15,31,39-tetrone?
The canonical SMILES for 6,16-dioxa-23,30,40,47-tetrazaheptacyclo[43.3.1.121,25.05,48.017,22.024,29.041,46]pentaconta-1(48),2,4,17,19,21,23,25(50),26,28,41,43,45(49),46-tetradecaene-7,15,31,39-tetrone is O=C1CCCCCCCC(=O)Nc2cccc3cc4cccc(c4nc23)OC(=O)CCCCCCCC(=O)Oc2cccc3cc4cccc(c4nc23)N1.
What is the InChIKey of 6,16-dioxa-23,30,40,47-tetrazaheptacyclo[43.3.1.121,25.05,48.017,22.024,29.041,46]pentaconta-1(48),2,4,17,19,21,23,25(50),26,28,41,43,45(49),46-tetradecaene-7,15,31,39-tetrone?
The InChIKey is IRHLLGGSUXFJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N4O6/c49-37-23-7-3-1-4-8-24-38(50)46-34-20-12-16-30-28-32-18-14-22-36(44(32)48-42(30)34)54-40(52)26-10-6-2-5-9-25-39(51)53-35-21-13-17-31-27-29-15-11-19-33(45-37)41(29)47-43(31)35/h11-22,27-28H,1-10,23-26H2,(H,45,49)(H,46,50).
What are the key properties of 6,16-dioxa-23,30,40,47-tetrazaheptacyclo[43.3.1.121,25.05,48.017,22.024,29.041,46]pentaconta-1(48),2,4,17,19,21,23,25(50),26,28,41,43,45(49),46-tetradecaene-7,15,31,39-tetrone?
6,16-dioxa-23,30,40,47-tetrazaheptacyclo[43.3.1.121,25.05,48.017,22.024,29.041,46]pentaconta-1(48),2,4,17,19,21,23,25(50),26,28,41,43,45(49),46-tetradecaene-7,15,31,39-tetrone has a molecular weight of 724.86 g/mol, XLogP of 9.95, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-dioxa-23,30,40,47-tetrazaheptacyclo[43.3.1.121,25.05,48.017,22.024,29.041,46]pentaconta-1(48),2,4,17,19,21,23,25(50),26,28,41,43,45(49),46-tetradecaene-7,15,31,39-tetrone is sourced from PubChem (CID 100979925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).