(16E)-11,22-dioxa-44-thia-2,30,32,33,40,41-hexazapentacyclo[37.2.2.123,27.131,34.05,10]pentatetraconta-1(41),5,7,9,16,23,25,27(45),31,33,39,42-dodecaene-3,29-dione

C36H42N6O4S — CID 164610633

IUPAC(16E)-11,22-dioxa-44-thia-2,30,32,33,40,41-hexazapentacyclo[37.2.2.123,27.131,34.05,10]pentatetraconta-1(41),5,7,9,16,23,25,27(45),31,33,39,42-dodecaene-3,29-dione
SMILESO=C1Cc2ccccc2OCCCC/C=C/CCCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1
InChIInChI=1S/C36H42N6O4S/c43-33-25-27-14-13-17-30(24-27)45-22-11-5-3-1-2-4-6-12-23-46-31-18-9-7-15-28(31)26-34(44)37-32-21-20-29(39-40-32)16-8-10-19-35-41-42-36(38-33)47-35/h1-2,7,9,13-15,17-18,20-21,24H,3-6,8,10-12,16,19,22-23,25-26H2,(H,37,40,44)(H,38,42,43)/b2-1+
InChIKeyTWIVGQHUXKCVAJ-OWOJBTEDSA-N
MW654.84 g/mol
LogP6.92
Rot. Bonds

About (16E)-11,22-dioxa-44-thia-2,30,32,33,40,41-hexazapentacyclo[37.2.2.123,27.131,34.05,10]pentatetraconta-1(41),5,7,9,16,23,25,27(45),31,33,39,42-dodecaene-3,29-dione

(16E)-11,22-dioxa-44-thia-2,30,32,33,40,41-hexazapentacyclo[37.2.2.123,27.131,34.05,10]pentatetraconta-1(41),5,7,9,16,23,25,27(45),31,33,39,42-dodecaene-3,29-dione (PubChem CID 164610633) has the molecular formula C36H42N6O4S and a molecular weight of 654.84 g/mol. Its IUPAC name is (16E)-11,22-dioxa-44-thia-2,30,32,33,40,41-hexazapentacyclo[37.2.2.123,27.131,34.05,10]pentatetraconta-1(41),5,7,9,16,23,25,27(45),31,33,39,42-dodecaene-3,29-dione.

Molecular Properties

Compound Name(16E)-11,22-dioxa-44-thia-2,30,32,33,40,41-hexazapentacyclo[37.2.2.123,27.131,34.05,10]pentatetraconta-1(41),5,7,9,16,23,25,27(45),31,33,39,42-dodecaene-3,29-dione
PubChem CID164610633
Molecular FormulaC36H42N6O4S
Molecular Weight654.84 g/mol
Exact Mass654.30
IUPAC Name(16E)-11,22-dioxa-44-thia-2,30,32,33,40,41-hexazapentacyclo[37.2.2.123,27.131,34.05,10]pentatetraconta-1(41),5,7,9,16,23,25,27(45),31,33,39,42-dodecaene-3,29-dione
SMILESO=C1Cc2ccccc2OCCCC/C=C/CCCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1
InChIInChI=1S/C36H42N6O4S/c43-33-25-27-14-13-17-30(24-27)45-22-11-5-3-1-2-4-6-12-23-46-31-18-9-7-15-28(31)26-34(44)37-32-21-20-29(39-40-32)16-8-10-19-35-41-42-36(38-33)47-35/h1-2,7,9,13-15,17-18,20-21,24H,3-6,8,10-12,16,19,22-23,25-26H2,(H,37,40,44)(H,38,42,43)/b2-1+
InChIKeyTWIVGQHUXKCVAJ-OWOJBTEDSA-N
XLogP6.92
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.84
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (16E)-11,22-dioxa-44-thia-2,30,32,33,40,41-hexazapentacyclo[37.2.2.123,27.131,34.05,10]pentatetraconta-1(41),5,7,9,16,23,25,27(45),31,33,39,42-dodecaene-3,29-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16E)-11,22-dioxa-44-thia-2,30,32,33,40,41-hexazapentacyclo[37.2.2.123,27.131,34.05,10]pentatetraconta-1(41),5,7,9,16,23,25,27(45),31,33,39,42-dodecaene-3,29-dione?
The IUPAC name of (16E)-11,22-dioxa-44-thia-2,30,32,33,40,41-hexazapentacyclo[37.2.2.123,27.131,34.05,10]pentatetraconta-1(41),5,7,9,16,23,25,27(45),31,33,39,42-dodecaene-3,29-dione (CID 164610633) is (16E)-11,22-dioxa-44-thia-2,30,32,33,40,41-hexazapentacyclo[37.2.2.123,27.131,34.05,10]pentatetraconta-1(41),5,7,9,16,23,25,27(45),31,33,39,42-dodecaene-3,29-dione.
What is the SMILES notation for (16E)-11,22-dioxa-44-thia-2,30,32,33,40,41-hexazapentacyclo[37.2.2.123,27.131,34.05,10]pentatetraconta-1(41),5,7,9,16,23,25,27(45),31,33,39,42-dodecaene-3,29-dione?
The canonical SMILES for (16E)-11,22-dioxa-44-thia-2,30,32,33,40,41-hexazapentacyclo[37.2.2.123,27.131,34.05,10]pentatetraconta-1(41),5,7,9,16,23,25,27(45),31,33,39,42-dodecaene-3,29-dione is O=C1Cc2ccccc2OCCCC/C=C/CCCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1.
What is the InChIKey of (16E)-11,22-dioxa-44-thia-2,30,32,33,40,41-hexazapentacyclo[37.2.2.123,27.131,34.05,10]pentatetraconta-1(41),5,7,9,16,23,25,27(45),31,33,39,42-dodecaene-3,29-dione?
The InChIKey is TWIVGQHUXKCVAJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C36H42N6O4S/c43-33-25-27-14-13-17-30(24-27)45-22-11-5-3-1-2-4-6-12-23-46-31-18-9-7-15-28(31)26-34(44)37-32-21-20-29(39-40-32)16-8-10-19-35-41-42-36(38-33)47-35/h1-2,7,9,13-15,17-18,20-21,24H,3-6,8,10-12,16,19,22-23,25-26H2,(H,37,40,44)(H,38,42,43)/b2-1+.
What are the key properties of (16E)-11,22-dioxa-44-thia-2,30,32,33,40,41-hexazapentacyclo[37.2.2.123,27.131,34.05,10]pentatetraconta-1(41),5,7,9,16,23,25,27(45),31,33,39,42-dodecaene-3,29-dione?
(16E)-11,22-dioxa-44-thia-2,30,32,33,40,41-hexazapentacyclo[37.2.2.123,27.131,34.05,10]pentatetraconta-1(41),5,7,9,16,23,25,27(45),31,33,39,42-dodecaene-3,29-dione has a molecular weight of 654.84 g/mol, XLogP of 6.92, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-11,22-dioxa-44-thia-2,30,32,33,40,41-hexazapentacyclo[37.2.2.123,27.131,34.05,10]pentatetraconta-1(41),5,7,9,16,23,25,27(45),31,33,39,42-dodecaene-3,29-dione is sourced from PubChem (CID 164610633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).