29,32,35,38-tetraoxa-3,12,14,23-tetrazanonacyclo[37.2.2.225,28.13,23.02,12.02,24.05,10.014,24.016,21]hexatetraconta-1(41),5,7,9,16,18,20,25(45),26,28(44),39,42-dodecaene-13,46-dione

C38H36N4O6 — CID 101454403

IUPAC29,32,35,38-tetraoxa-3,12,14,23-tetrazanonacyclo[37.2.2.225,28.13,23.02,12.02,24.05,10.014,24.016,21]hexatetraconta-1(41),5,7,9,16,18,20,25(45),26,28(44),39,42-dodecaene-13,46-dione
SMILESO=C1N2Cc3ccccc3CN3C(=O)N4Cc5ccccc5CN1C41c4ccc(cc4)OCCOCCOCCOc4ccc(cc4)C231
InChIInChI=1S/C38H36N4O6/c43-35-39-23-27-5-1-2-6-28(27)24-40-36(44)42-26-30-8-4-3-7-29(30)25-41(35)38(42)32-11-15-34(16-12-32)48-22-20-46-18-17-45-19-21-47-33-13-9-31(10-14-33)37(38,39)40/h1-16H,17-26H2
InChIKeyZLZSVYPOKBCGAQ-UHFFFAOYSA-N
MW644.73 g/mol
LogP5.40
Rot. Bonds

About 29,32,35,38-tetraoxa-3,12,14,23-tetrazanonacyclo[37.2.2.225,28.13,23.02,12.02,24.05,10.014,24.016,21]hexatetraconta-1(41),5,7,9,16,18,20,25(45),26,28(44),39,42-dodecaene-13,46-dione

29,32,35,38-tetraoxa-3,12,14,23-tetrazanonacyclo[37.2.2.225,28.13,23.02,12.02,24.05,10.014,24.016,21]hexatetraconta-1(41),5,7,9,16,18,20,25(45),26,28(44),39,42-dodecaene-13,46-dione (PubChem CID 101454403) has the molecular formula C38H36N4O6 and a molecular weight of 644.73 g/mol. Its IUPAC name is 29,32,35,38-tetraoxa-3,12,14,23-tetrazanonacyclo[37.2.2.225,28.13,23.02,12.02,24.05,10.014,24.016,21]hexatetraconta-1(41),5,7,9,16,18,20,25(45),26,28(44),39,42-dodecaene-13,46-dione.

Molecular Properties

Compound Name29,32,35,38-tetraoxa-3,12,14,23-tetrazanonacyclo[37.2.2.225,28.13,23.02,12.02,24.05,10.014,24.016,21]hexatetraconta-1(41),5,7,9,16,18,20,25(45),26,28(44),39,42-dodecaene-13,46-dione
PubChem CID101454403
Molecular FormulaC38H36N4O6
Molecular Weight644.73 g/mol
Exact Mass644.26
IUPAC Name29,32,35,38-tetraoxa-3,12,14,23-tetrazanonacyclo[37.2.2.225,28.13,23.02,12.02,24.05,10.014,24.016,21]hexatetraconta-1(41),5,7,9,16,18,20,25(45),26,28(44),39,42-dodecaene-13,46-dione
SMILESO=C1N2Cc3ccccc3CN3C(=O)N4Cc5ccccc5CN1C41c4ccc(cc4)OCCOCCOCCOc4ccc(cc4)C231
InChIInChI=1S/C38H36N4O6/c43-35-39-23-27-5-1-2-6-28(27)24-40-36(44)42-26-30-8-4-3-7-29(30)25-41(35)38(42)32-11-15-34(16-12-32)48-22-20-46-18-17-45-19-21-47-33-13-9-31(10-14-33)37(38,39)40/h1-16H,17-26H2
InChIKeyZLZSVYPOKBCGAQ-UHFFFAOYSA-N
XLogP5.40
TPSA84.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.73
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 29,32,35,38-tetraoxa-3,12,14,23-tetrazanonacyclo[37.2.2.225,28.13,23.02,12.02,24.05,10.014,24.016,21]hexatetraconta-1(41),5,7,9,16,18,20,25(45),26,28(44),39,42-dodecaene-13,46-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 29,32,35,38-tetraoxa-3,12,14,23-tetrazanonacyclo[37.2.2.225,28.13,23.02,12.02,24.05,10.014,24.016,21]hexatetraconta-1(41),5,7,9,16,18,20,25(45),26,28(44),39,42-dodecaene-13,46-dione?
The IUPAC name of 29,32,35,38-tetraoxa-3,12,14,23-tetrazanonacyclo[37.2.2.225,28.13,23.02,12.02,24.05,10.014,24.016,21]hexatetraconta-1(41),5,7,9,16,18,20,25(45),26,28(44),39,42-dodecaene-13,46-dione (CID 101454403) is 29,32,35,38-tetraoxa-3,12,14,23-tetrazanonacyclo[37.2.2.225,28.13,23.02,12.02,24.05,10.014,24.016,21]hexatetraconta-1(41),5,7,9,16,18,20,25(45),26,28(44),39,42-dodecaene-13,46-dione.
What is the SMILES notation for 29,32,35,38-tetraoxa-3,12,14,23-tetrazanonacyclo[37.2.2.225,28.13,23.02,12.02,24.05,10.014,24.016,21]hexatetraconta-1(41),5,7,9,16,18,20,25(45),26,28(44),39,42-dodecaene-13,46-dione?
The canonical SMILES for 29,32,35,38-tetraoxa-3,12,14,23-tetrazanonacyclo[37.2.2.225,28.13,23.02,12.02,24.05,10.014,24.016,21]hexatetraconta-1(41),5,7,9,16,18,20,25(45),26,28(44),39,42-dodecaene-13,46-dione is O=C1N2Cc3ccccc3CN3C(=O)N4Cc5ccccc5CN1C41c4ccc(cc4)OCCOCCOCCOc4ccc(cc4)C231.
What is the InChIKey of 29,32,35,38-tetraoxa-3,12,14,23-tetrazanonacyclo[37.2.2.225,28.13,23.02,12.02,24.05,10.014,24.016,21]hexatetraconta-1(41),5,7,9,16,18,20,25(45),26,28(44),39,42-dodecaene-13,46-dione?
The InChIKey is ZLZSVYPOKBCGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N4O6/c43-35-39-23-27-5-1-2-6-28(27)24-40-36(44)42-26-30-8-4-3-7-29(30)25-41(35)38(42)32-11-15-34(16-12-32)48-22-20-46-18-17-45-19-21-47-33-13-9-31(10-14-33)37(38,39)40/h1-16H,17-26H2.
What are the key properties of 29,32,35,38-tetraoxa-3,12,14,23-tetrazanonacyclo[37.2.2.225,28.13,23.02,12.02,24.05,10.014,24.016,21]hexatetraconta-1(41),5,7,9,16,18,20,25(45),26,28(44),39,42-dodecaene-13,46-dione?
29,32,35,38-tetraoxa-3,12,14,23-tetrazanonacyclo[37.2.2.225,28.13,23.02,12.02,24.05,10.014,24.016,21]hexatetraconta-1(41),5,7,9,16,18,20,25(45),26,28(44),39,42-dodecaene-13,46-dione has a molecular weight of 644.73 g/mol, XLogP of 5.40, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 29,32,35,38-tetraoxa-3,12,14,23-tetrazanonacyclo[37.2.2.225,28.13,23.02,12.02,24.05,10.014,24.016,21]hexatetraconta-1(41),5,7,9,16,18,20,25(45),26,28(44),39,42-dodecaene-13,46-dione is sourced from PubChem (CID 101454403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).