17,20,23,26-tetraoxa-8,9,34,35,38,39,42-heptazahexacyclo[31.2.2.27,10.12,6.111,15.128,32]dotetraconta-1(35),2(42),3,5,7,9,11(39),12,14,28,30,32(38),33,36,40-pentadecaene-16,27-dione

C31H25N7O6 — CID 59592019

IUPAC17,20,23,26-tetraoxa-8,9,34,35,38,39,42-heptazahexacyclo[31.2.2.27,10.12,6.111,15.128,32]dotetraconta-1(35),2(42),3,5,7,9,11(39),12,14,28,30,32(38),33,36,40-pentadecaene-16,27-dione
SMILESO=C1OCCOCCOCCOC(=O)c2cccc(n2)-c2ccc(nn2)-c2cccc(n2)-c2ccc(nn2)-c2cccc1n2
InChIInChI=1S/C31H25N7O6/c39-30-28-8-2-6-22(33-28)26-12-10-24(35-37-26)20-4-1-5-21(32-20)25-11-13-27(38-36-25)23-7-3-9-29(34-23)31(40)44-19-17-42-15-14-41-16-18-43-30/h1-13H,14-19H2
InChIKeyQFUUXUJLAYGHOF-UHFFFAOYSA-N
MW591.58 g/mol
LogP3.48
Rot. Bonds

About 17,20,23,26-tetraoxa-8,9,34,35,38,39,42-heptazahexacyclo[31.2.2.27,10.12,6.111,15.128,32]dotetraconta-1(35),2(42),3,5,7,9,11(39),12,14,28,30,32(38),33,36,40-pentadecaene-16,27-dione

17,20,23,26-tetraoxa-8,9,34,35,38,39,42-heptazahexacyclo[31.2.2.27,10.12,6.111,15.128,32]dotetraconta-1(35),2(42),3,5,7,9,11(39),12,14,28,30,32(38),33,36,40-pentadecaene-16,27-dione (PubChem CID 59592019) has the molecular formula C31H25N7O6 and a molecular weight of 591.58 g/mol. Its IUPAC name is 17,20,23,26-tetraoxa-8,9,34,35,38,39,42-heptazahexacyclo[31.2.2.27,10.12,6.111,15.128,32]dotetraconta-1(35),2(42),3,5,7,9,11(39),12,14,28,30,32(38),33,36,40-pentadecaene-16,27-dione.

Molecular Properties

Compound Name17,20,23,26-tetraoxa-8,9,34,35,38,39,42-heptazahexacyclo[31.2.2.27,10.12,6.111,15.128,32]dotetraconta-1(35),2(42),3,5,7,9,11(39),12,14,28,30,32(38),33,36,40-pentadecaene-16,27-dione
PubChem CID59592019
Molecular FormulaC31H25N7O6
Molecular Weight591.58 g/mol
Exact Mass591.19
IUPAC Name17,20,23,26-tetraoxa-8,9,34,35,38,39,42-heptazahexacyclo[31.2.2.27,10.12,6.111,15.128,32]dotetraconta-1(35),2(42),3,5,7,9,11(39),12,14,28,30,32(38),33,36,40-pentadecaene-16,27-dione
SMILESO=C1OCCOCCOCCOC(=O)c2cccc(n2)-c2ccc(nn2)-c2cccc(n2)-c2ccc(nn2)-c2cccc1n2
InChIInChI=1S/C31H25N7O6/c39-30-28-8-2-6-22(33-28)26-12-10-24(35-37-26)20-4-1-5-21(32-20)25-11-13-27(38-36-25)23-7-3-9-29(34-23)31(40)44-19-17-42-15-14-41-16-18-43-30/h1-13H,14-19H2
InChIKeyQFUUXUJLAYGHOF-UHFFFAOYSA-N
XLogP3.48
TPSA161.29 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.58
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 17,20,23,26-tetraoxa-8,9,34,35,38,39,42-heptazahexacyclo[31.2.2.27,10.12,6.111,15.128,32]dotetraconta-1(35),2(42),3,5,7,9,11(39),12,14,28,30,32(38),33,36,40-pentadecaene-16,27-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,20,23,26-tetraoxa-8,9,34,35,38,39,42-heptazahexacyclo[31.2.2.27,10.12,6.111,15.128,32]dotetraconta-1(35),2(42),3,5,7,9,11(39),12,14,28,30,32(38),33,36,40-pentadecaene-16,27-dione?
The IUPAC name of 17,20,23,26-tetraoxa-8,9,34,35,38,39,42-heptazahexacyclo[31.2.2.27,10.12,6.111,15.128,32]dotetraconta-1(35),2(42),3,5,7,9,11(39),12,14,28,30,32(38),33,36,40-pentadecaene-16,27-dione (CID 59592019) is 17,20,23,26-tetraoxa-8,9,34,35,38,39,42-heptazahexacyclo[31.2.2.27,10.12,6.111,15.128,32]dotetraconta-1(35),2(42),3,5,7,9,11(39),12,14,28,30,32(38),33,36,40-pentadecaene-16,27-dione.
What is the SMILES notation for 17,20,23,26-tetraoxa-8,9,34,35,38,39,42-heptazahexacyclo[31.2.2.27,10.12,6.111,15.128,32]dotetraconta-1(35),2(42),3,5,7,9,11(39),12,14,28,30,32(38),33,36,40-pentadecaene-16,27-dione?
The canonical SMILES for 17,20,23,26-tetraoxa-8,9,34,35,38,39,42-heptazahexacyclo[31.2.2.27,10.12,6.111,15.128,32]dotetraconta-1(35),2(42),3,5,7,9,11(39),12,14,28,30,32(38),33,36,40-pentadecaene-16,27-dione is O=C1OCCOCCOCCOC(=O)c2cccc(n2)-c2ccc(nn2)-c2cccc(n2)-c2ccc(nn2)-c2cccc1n2.
What is the InChIKey of 17,20,23,26-tetraoxa-8,9,34,35,38,39,42-heptazahexacyclo[31.2.2.27,10.12,6.111,15.128,32]dotetraconta-1(35),2(42),3,5,7,9,11(39),12,14,28,30,32(38),33,36,40-pentadecaene-16,27-dione?
The InChIKey is QFUUXUJLAYGHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N7O6/c39-30-28-8-2-6-22(33-28)26-12-10-24(35-37-26)20-4-1-5-21(32-20)25-11-13-27(38-36-25)23-7-3-9-29(34-23)31(40)44-19-17-42-15-14-41-16-18-43-30/h1-13H,14-19H2.
What are the key properties of 17,20,23,26-tetraoxa-8,9,34,35,38,39,42-heptazahexacyclo[31.2.2.27,10.12,6.111,15.128,32]dotetraconta-1(35),2(42),3,5,7,9,11(39),12,14,28,30,32(38),33,36,40-pentadecaene-16,27-dione?
17,20,23,26-tetraoxa-8,9,34,35,38,39,42-heptazahexacyclo[31.2.2.27,10.12,6.111,15.128,32]dotetraconta-1(35),2(42),3,5,7,9,11(39),12,14,28,30,32(38),33,36,40-pentadecaene-16,27-dione has a molecular weight of 591.58 g/mol, XLogP of 3.48, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 17,20,23,26-tetraoxa-8,9,34,35,38,39,42-heptazahexacyclo[31.2.2.27,10.12,6.111,15.128,32]dotetraconta-1(35),2(42),3,5,7,9,11(39),12,14,28,30,32(38),33,36,40-pentadecaene-16,27-dione is sourced from PubChem (CID 59592019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).