(14E)-41-thia-2,10,19,27,29,30,37,38-octazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,11,18,26-tetrone

C34H36N8O4S — CID 164619878

IUPAC(14E)-41-thia-2,10,19,27,29,30,37,38-octazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,11,18,26-tetrone
SMILESO=C1CC/C=C/CCC(=O)Nc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)NC(=O)Cc2cccc(c2)N1
InChIInChI=1S/C34H36N8O4S/c43-29-14-3-1-2-4-15-30(44)36-27-13-8-10-24(20-27)22-32(46)38-34-42-41-33(47-34)16-6-5-11-25-17-18-28(40-39-25)37-31(45)21-23-9-7-12-26(19-23)35-29/h1-2,7-10,12-13,17-20H,3-6,11,14-16,21-22H2,(H,35,43)(H,36,44)(H,37,40,45)(H,38,42,46)/b2-1+
InChIKeyNLCUUQVCSPNQEV-OWOJBTEDSA-N
MW652.78 g/mol
LogP5.26
Rot. Bonds

About (14E)-41-thia-2,10,19,27,29,30,37,38-octazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,11,18,26-tetrone

(14E)-41-thia-2,10,19,27,29,30,37,38-octazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,11,18,26-tetrone (PubChem CID 164619878) has the molecular formula C34H36N8O4S and a molecular weight of 652.78 g/mol. Its IUPAC name is (14E)-41-thia-2,10,19,27,29,30,37,38-octazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,11,18,26-tetrone.

Molecular Properties

Compound Name(14E)-41-thia-2,10,19,27,29,30,37,38-octazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,11,18,26-tetrone
PubChem CID164619878
Molecular FormulaC34H36N8O4S
Molecular Weight652.78 g/mol
Exact Mass652.26
IUPAC Name(14E)-41-thia-2,10,19,27,29,30,37,38-octazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,11,18,26-tetrone
SMILESO=C1CC/C=C/CCC(=O)Nc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)NC(=O)Cc2cccc(c2)N1
InChIInChI=1S/C34H36N8O4S/c43-29-14-3-1-2-4-15-30(44)36-27-13-8-10-24(20-27)22-32(46)38-34-42-41-33(47-34)16-6-5-11-25-17-18-28(40-39-25)37-31(45)21-23-9-7-12-26(19-23)35-29/h1-2,7-10,12-13,17-20H,3-6,11,14-16,21-22H2,(H,35,43)(H,36,44)(H,37,40,45)(H,38,42,46)/b2-1+
InChIKeyNLCUUQVCSPNQEV-OWOJBTEDSA-N
XLogP5.26
TPSA167.96 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.78
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (14E)-41-thia-2,10,19,27,29,30,37,38-octazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,11,18,26-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14E)-41-thia-2,10,19,27,29,30,37,38-octazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,11,18,26-tetrone?
The IUPAC name of (14E)-41-thia-2,10,19,27,29,30,37,38-octazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,11,18,26-tetrone (CID 164619878) is (14E)-41-thia-2,10,19,27,29,30,37,38-octazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,11,18,26-tetrone.
What is the SMILES notation for (14E)-41-thia-2,10,19,27,29,30,37,38-octazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,11,18,26-tetrone?
The canonical SMILES for (14E)-41-thia-2,10,19,27,29,30,37,38-octazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,11,18,26-tetrone is O=C1CC/C=C/CCC(=O)Nc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)NC(=O)Cc2cccc(c2)N1.
What is the InChIKey of (14E)-41-thia-2,10,19,27,29,30,37,38-octazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,11,18,26-tetrone?
The InChIKey is NLCUUQVCSPNQEV-OWOJBTEDSA-N. The full InChI is InChI=1S/C34H36N8O4S/c43-29-14-3-1-2-4-15-30(44)36-27-13-8-10-24(20-27)22-32(46)38-34-42-41-33(47-34)16-6-5-11-25-17-18-28(40-39-25)37-31(45)21-23-9-7-12-26(19-23)35-29/h1-2,7-10,12-13,17-20H,3-6,11,14-16,21-22H2,(H,35,43)(H,36,44)(H,37,40,45)(H,38,42,46)/b2-1+.
What are the key properties of (14E)-41-thia-2,10,19,27,29,30,37,38-octazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,11,18,26-tetrone?
(14E)-41-thia-2,10,19,27,29,30,37,38-octazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,11,18,26-tetrone has a molecular weight of 652.78 g/mol, XLogP of 5.26, 0 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (14E)-41-thia-2,10,19,27,29,30,37,38-octazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,11,18,26-tetrone is sourced from PubChem (CID 164619878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).