(14R,19R,38R,43R)-2,7,26,31-tetraoxa-13,20,37,44-tetrazanonacyclo[44.2.2.23,6.28,11.222,25.227,30.232,35.014,19.038,43]hexaconta-1(48),3(60),4,6(59),8(58),9,11(57),22(56),23,25(55),27,29,32,34,46,49,51,53-octadecaene

C52H56N4O4 — CID 11714795

IUPAC(14R,19R,38R,43R)-2,7,26,31-tetraoxa-13,20,37,44-tetrazanonacyclo[44.2.2.23,6.28,11.222,25.227,30.232,35.014,19.038,43]hexaconta-1(48),3(60),4,6(59),8(58),9,11(57),22(56),23,25(55),27,29,32,34,46,49,51,53-octadecaene
SMILESc1cc2ccc1CN[C@@H]1CCCC[C@H]1NCc1ccc(cc1)Oc1ccc(cc1)Oc1ccc(cc1)CN[C@@H]1CCCC[C@H]1NCc1ccc(cc1)Oc1ccc(cc1)O2
InChIInChI=1S/C52H56N4O4/c1-2-6-50-49(5-1)53-33-37-9-17-41(18-10-37)57-45-25-27-47(28-26-45)59-43-21-13-39(14-22-43)35-55-51-7-3-4-8-52(51)56-36-40-15-23-44(24-16-40)60-48-31-29-46(30-32-48)58-42-19-11-38(12-20-42)34-54-50/h9-32,49-56H,1-8,33-36H2/t49-,50-,51-,52-/m1/s1
InChIKeyBRCGCZFKPOIROI-MELFUQDXSA-N
MW801.04 g/mol
LogP11.55
Rot. Bonds

About (14R,19R,38R,43R)-2,7,26,31-tetraoxa-13,20,37,44-tetrazanonacyclo[44.2.2.23,6.28,11.222,25.227,30.232,35.014,19.038,43]hexaconta-1(48),3(60),4,6(59),8(58),9,11(57),22(56),23,25(55),27,29,32,34,46,49,51,53-octadecaene

(14R,19R,38R,43R)-2,7,26,31-tetraoxa-13,20,37,44-tetrazanonacyclo[44.2.2.23,6.28,11.222,25.227,30.232,35.014,19.038,43]hexaconta-1(48),3(60),4,6(59),8(58),9,11(57),22(56),23,25(55),27,29,32,34,46,49,51,53-octadecaene (PubChem CID 11714795) has the molecular formula C52H56N4O4 and a molecular weight of 801.04 g/mol. Its IUPAC name is (14R,19R,38R,43R)-2,7,26,31-tetraoxa-13,20,37,44-tetrazanonacyclo[44.2.2.23,6.28,11.222,25.227,30.232,35.014,19.038,43]hexaconta-1(48),3(60),4,6(59),8(58),9,11(57),22(56),23,25(55),27,29,32,34,46,49,51,53-octadecaene.

Molecular Properties

Compound Name(14R,19R,38R,43R)-2,7,26,31-tetraoxa-13,20,37,44-tetrazanonacyclo[44.2.2.23,6.28,11.222,25.227,30.232,35.014,19.038,43]hexaconta-1(48),3(60),4,6(59),8(58),9,11(57),22(56),23,25(55),27,29,32,34,46,49,51,53-octadecaene
PubChem CID11714795
Molecular FormulaC52H56N4O4
Molecular Weight801.04 g/mol
Exact Mass800.43
IUPAC Name(14R,19R,38R,43R)-2,7,26,31-tetraoxa-13,20,37,44-tetrazanonacyclo[44.2.2.23,6.28,11.222,25.227,30.232,35.014,19.038,43]hexaconta-1(48),3(60),4,6(59),8(58),9,11(57),22(56),23,25(55),27,29,32,34,46,49,51,53-octadecaene
SMILESc1cc2ccc1CN[C@@H]1CCCC[C@H]1NCc1ccc(cc1)Oc1ccc(cc1)Oc1ccc(cc1)CN[C@@H]1CCCC[C@H]1NCc1ccc(cc1)Oc1ccc(cc1)O2
InChIInChI=1S/C52H56N4O4/c1-2-6-50-49(5-1)53-33-37-9-17-41(18-10-37)57-45-25-27-47(28-26-45)59-43-21-13-39(14-22-43)35-55-51-7-3-4-8-52(51)56-36-40-15-23-44(24-16-40)60-48-31-29-46(30-32-48)58-42-19-11-38(12-20-42)34-54-50/h9-32,49-56H,1-8,33-36H2/t49-,50-,51-,52-/m1/s1
InChIKeyBRCGCZFKPOIROI-MELFUQDXSA-N
XLogP11.55
TPSA85.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.04
LogP ≤ 511.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (14R,19R,38R,43R)-2,7,26,31-tetraoxa-13,20,37,44-tetrazanonacyclo[44.2.2.23,6.28,11.222,25.227,30.232,35.014,19.038,43]hexaconta-1(48),3(60),4,6(59),8(58),9,11(57),22(56),23,25(55),27,29,32,34,46,49,51,53-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14R,19R,38R,43R)-2,7,26,31-tetraoxa-13,20,37,44-tetrazanonacyclo[44.2.2.23,6.28,11.222,25.227,30.232,35.014,19.038,43]hexaconta-1(48),3(60),4,6(59),8(58),9,11(57),22(56),23,25(55),27,29,32,34,46,49,51,53-octadecaene?
The IUPAC name of (14R,19R,38R,43R)-2,7,26,31-tetraoxa-13,20,37,44-tetrazanonacyclo[44.2.2.23,6.28,11.222,25.227,30.232,35.014,19.038,43]hexaconta-1(48),3(60),4,6(59),8(58),9,11(57),22(56),23,25(55),27,29,32,34,46,49,51,53-octadecaene (CID 11714795) is (14R,19R,38R,43R)-2,7,26,31-tetraoxa-13,20,37,44-tetrazanonacyclo[44.2.2.23,6.28,11.222,25.227,30.232,35.014,19.038,43]hexaconta-1(48),3(60),4,6(59),8(58),9,11(57),22(56),23,25(55),27,29,32,34,46,49,51,53-octadecaene.
What is the SMILES notation for (14R,19R,38R,43R)-2,7,26,31-tetraoxa-13,20,37,44-tetrazanonacyclo[44.2.2.23,6.28,11.222,25.227,30.232,35.014,19.038,43]hexaconta-1(48),3(60),4,6(59),8(58),9,11(57),22(56),23,25(55),27,29,32,34,46,49,51,53-octadecaene?
The canonical SMILES for (14R,19R,38R,43R)-2,7,26,31-tetraoxa-13,20,37,44-tetrazanonacyclo[44.2.2.23,6.28,11.222,25.227,30.232,35.014,19.038,43]hexaconta-1(48),3(60),4,6(59),8(58),9,11(57),22(56),23,25(55),27,29,32,34,46,49,51,53-octadecaene is c1cc2ccc1CN[C@@H]1CCCC[C@H]1NCc1ccc(cc1)Oc1ccc(cc1)Oc1ccc(cc1)CN[C@@H]1CCCC[C@H]1NCc1ccc(cc1)Oc1ccc(cc1)O2.
What is the InChIKey of (14R,19R,38R,43R)-2,7,26,31-tetraoxa-13,20,37,44-tetrazanonacyclo[44.2.2.23,6.28,11.222,25.227,30.232,35.014,19.038,43]hexaconta-1(48),3(60),4,6(59),8(58),9,11(57),22(56),23,25(55),27,29,32,34,46,49,51,53-octadecaene?
The InChIKey is BRCGCZFKPOIROI-MELFUQDXSA-N. The full InChI is InChI=1S/C52H56N4O4/c1-2-6-50-49(5-1)53-33-37-9-17-41(18-10-37)57-45-25-27-47(28-26-45)59-43-21-13-39(14-22-43)35-55-51-7-3-4-8-52(51)56-36-40-15-23-44(24-16-40)60-48-31-29-46(30-32-48)58-42-19-11-38(12-20-42)34-54-50/h9-32,49-56H,1-8,33-36H2/t49-,50-,51-,52-/m1/s1.
What are the key properties of (14R,19R,38R,43R)-2,7,26,31-tetraoxa-13,20,37,44-tetrazanonacyclo[44.2.2.23,6.28,11.222,25.227,30.232,35.014,19.038,43]hexaconta-1(48),3(60),4,6(59),8(58),9,11(57),22(56),23,25(55),27,29,32,34,46,49,51,53-octadecaene?
(14R,19R,38R,43R)-2,7,26,31-tetraoxa-13,20,37,44-tetrazanonacyclo[44.2.2.23,6.28,11.222,25.227,30.232,35.014,19.038,43]hexaconta-1(48),3(60),4,6(59),8(58),9,11(57),22(56),23,25(55),27,29,32,34,46,49,51,53-octadecaene has a molecular weight of 801.04 g/mol, XLogP of 11.55, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (14R,19R,38R,43R)-2,7,26,31-tetraoxa-13,20,37,44-tetrazanonacyclo[44.2.2.23,6.28,11.222,25.227,30.232,35.014,19.038,43]hexaconta-1(48),3(60),4,6(59),8(58),9,11(57),22(56),23,25(55),27,29,32,34,46,49,51,53-octadecaene is sourced from PubChem (CID 11714795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).