5-hydroxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonitrile

C33H17N9O — CID 135762570

IUPAC5-hydroxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonitrile
SMILESN#Cc1ccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1O)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4
InChIInChI=1S/C33H17N9O/c34-15-16-13-14-23-24(25(16)43)33-41-31-22-12-6-5-11-21(22)29(39-31)37-27-18-8-2-1-7-17(18)26(35-27)36-28-19-9-3-4-10-20(19)30(38-28)40-32(23)42-33/h1-14,43H,(H2,35,36,37,38,39,40,41,42)
InChIKeyDOFPDSBOZTULEW-UHFFFAOYSA-N
MW555.56 g/mol
LogP6.45
Rot. Bonds

About 5-hydroxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonitrile

5-hydroxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonitrile (PubChem CID 135762570) has the molecular formula C33H17N9O and a molecular weight of 555.56 g/mol. Its IUPAC name is 5-hydroxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonitrile.

Molecular Properties

Compound Name5-hydroxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonitrile
PubChem CID135762570
Molecular FormulaC33H17N9O
Molecular Weight555.56 g/mol
Exact Mass555.16
IUPAC Name5-hydroxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonitrile
SMILESN#Cc1ccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1O)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4
InChIInChI=1S/C33H17N9O/c34-15-16-13-14-23-24(25(16)43)33-41-31-22-12-6-5-11-21(22)29(39-31)37-27-18-8-2-1-7-17(18)26(35-27)36-28-19-9-3-4-10-20(19)30(38-28)40-32(23)42-33/h1-14,43H,(H2,35,36,37,38,39,40,41,42)
InChIKeyDOFPDSBOZTULEW-UHFFFAOYSA-N
XLogP6.45
TPSA152.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-hydroxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonitrile?
The IUPAC name of 5-hydroxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonitrile (CID 135762570) is 5-hydroxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonitrile.
What is the SMILES notation for 5-hydroxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonitrile?
The canonical SMILES for 5-hydroxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonitrile is N#Cc1ccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1O)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.
What is the InChIKey of 5-hydroxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonitrile?
The InChIKey is DOFPDSBOZTULEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H17N9O/c34-15-16-13-14-23-24(25(16)43)33-41-31-22-12-6-5-11-21(22)29(39-31)37-27-18-8-2-1-7-17(18)26(35-27)36-28-19-9-3-4-10-20(19)30(38-28)40-32(23)42-33/h1-14,43H,(H2,35,36,37,38,39,40,41,42).
What are the key properties of 5-hydroxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonitrile?
5-hydroxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonitrile has a molecular weight of 555.56 g/mol, XLogP of 6.45, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carbonitrile is sourced from PubChem (CID 135762570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).