38-hydroxy-36-thia-1,13,25-triazatricyclo[36.7.0.039,44]pentatetraconta-39,41,43-triene-12,24,45-trione

C41H69N3O4S — CID 10462385

IUPAC38-hydroxy-36-thia-1,13,25-triazatricyclo[36.7.0.039,44]pentatetraconta-39,41,43-triene-12,24,45-trione
SMILESO=C1CCCCCCCCCCNC(=O)CCCCCCCCCCN2C(=O)c3ccccc3C2(O)CSCCCCCCCCCCN1
InChIInChI=1S/C41H69N3O4S/c45-38-29-19-13-7-1-3-9-15-23-31-42-39(46)30-20-14-8-2-5-11-17-25-33-44-40(47)36-27-21-22-28-37(36)41(44,48)35-49-34-26-18-12-6-4-10-16-24-32-43-38/h21-22,27-28,48H,1-20,23-26,29-35H2,(H,42,46)(H,43,45)
InChIKeyAMIIYBOXPMBVGD-UHFFFAOYSA-N
MW700.09 g/mol
LogP9.41
Rot. Bonds

About 38-hydroxy-36-thia-1,13,25-triazatricyclo[36.7.0.039,44]pentatetraconta-39,41,43-triene-12,24,45-trione

38-hydroxy-36-thia-1,13,25-triazatricyclo[36.7.0.039,44]pentatetraconta-39,41,43-triene-12,24,45-trione (PubChem CID 10462385) has the molecular formula C41H69N3O4S and a molecular weight of 700.09 g/mol. Its IUPAC name is 38-hydroxy-36-thia-1,13,25-triazatricyclo[36.7.0.039,44]pentatetraconta-39,41,43-triene-12,24,45-trione.

Molecular Properties

Compound Name38-hydroxy-36-thia-1,13,25-triazatricyclo[36.7.0.039,44]pentatetraconta-39,41,43-triene-12,24,45-trione
PubChem CID10462385
Molecular FormulaC41H69N3O4S
Molecular Weight700.09 g/mol
Exact Mass699.50
IUPAC Name38-hydroxy-36-thia-1,13,25-triazatricyclo[36.7.0.039,44]pentatetraconta-39,41,43-triene-12,24,45-trione
SMILESO=C1CCCCCCCCCCNC(=O)CCCCCCCCCCN2C(=O)c3ccccc3C2(O)CSCCCCCCCCCCN1
InChIInChI=1S/C41H69N3O4S/c45-38-29-19-13-7-1-3-9-15-23-31-42-39(46)30-20-14-8-2-5-11-17-25-33-44-40(47)36-27-21-22-28-37(36)41(44,48)35-49-34-26-18-12-6-4-10-16-24-32-43-38/h21-22,27-28,48H,1-20,23-26,29-35H2,(H,42,46)(H,43,45)
InChIKeyAMIIYBOXPMBVGD-UHFFFAOYSA-N
XLogP9.41
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.09
LogP ≤ 59.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 38-hydroxy-36-thia-1,13,25-triazatricyclo[36.7.0.039,44]pentatetraconta-39,41,43-triene-12,24,45-trione?
The IUPAC name of 38-hydroxy-36-thia-1,13,25-triazatricyclo[36.7.0.039,44]pentatetraconta-39,41,43-triene-12,24,45-trione (CID 10462385) is 38-hydroxy-36-thia-1,13,25-triazatricyclo[36.7.0.039,44]pentatetraconta-39,41,43-triene-12,24,45-trione.
What is the SMILES notation for 38-hydroxy-36-thia-1,13,25-triazatricyclo[36.7.0.039,44]pentatetraconta-39,41,43-triene-12,24,45-trione?
The canonical SMILES for 38-hydroxy-36-thia-1,13,25-triazatricyclo[36.7.0.039,44]pentatetraconta-39,41,43-triene-12,24,45-trione is O=C1CCCCCCCCCCNC(=O)CCCCCCCCCCN2C(=O)c3ccccc3C2(O)CSCCCCCCCCCCN1.
What is the InChIKey of 38-hydroxy-36-thia-1,13,25-triazatricyclo[36.7.0.039,44]pentatetraconta-39,41,43-triene-12,24,45-trione?
The InChIKey is AMIIYBOXPMBVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H69N3O4S/c45-38-29-19-13-7-1-3-9-15-23-31-42-39(46)30-20-14-8-2-5-11-17-25-33-44-40(47)36-27-21-22-28-37(36)41(44,48)35-49-34-26-18-12-6-4-10-16-24-32-43-38/h21-22,27-28,48H,1-20,23-26,29-35H2,(H,42,46)(H,43,45).
What are the key properties of 38-hydroxy-36-thia-1,13,25-triazatricyclo[36.7.0.039,44]pentatetraconta-39,41,43-triene-12,24,45-trione?
38-hydroxy-36-thia-1,13,25-triazatricyclo[36.7.0.039,44]pentatetraconta-39,41,43-triene-12,24,45-trione has a molecular weight of 700.09 g/mol, XLogP of 9.41, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 38-hydroxy-36-thia-1,13,25-triazatricyclo[36.7.0.039,44]pentatetraconta-39,41,43-triene-12,24,45-trione is sourced from PubChem (CID 10462385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).