33,40-dioxa-5,13,21,29-tetrathia-44,46-diazaheptacyclo[15.15.8.235,38.13,31.17,11.115,19.123,27]hexatetraconta-1(32),2,7(46),8,10,15,17,19(45),23,25,27(44),31(43),35(42),36,38(41)-pentadecaene

C38H36N2O2S4 — CID 139066064

IUPAC33,40-dioxa-5,13,21,29-tetrathia-44,46-diazaheptacyclo[15.15.8.235,38.13,31.17,11.115,19.123,27]hexatetraconta-1(32),2,7(46),8,10,15,17,19(45),23,25,27(44),31(43),35(42),36,38(41)-pentadecaene
SMILESc1cc2nc(c1)CSCc1cc3cc(c1)OCc1ccc(cc1)COc1cc(cc(c1)CSCc1cccc(n1)CSC3)CSC2
InChIInChI=1S/C38H36N2O2S4/c1-3-33-23-43-19-29-11-31-15-37(13-29)41-17-27-7-9-28(10-8-27)18-42-38-14-30(20-44-24-34(4-1)39-33)12-32(16-38)22-46-26-36-6-2-5-35(40-36)25-45-21-31/h1-16H,17-26H2
InChIKeyQOQYXWSNRRVOLR-UHFFFAOYSA-N
MW680.99 g/mol
LogP9.99
Rot. Bonds

About 33,40-dioxa-5,13,21,29-tetrathia-44,46-diazaheptacyclo[15.15.8.235,38.13,31.17,11.115,19.123,27]hexatetraconta-1(32),2,7(46),8,10,15,17,19(45),23,25,27(44),31(43),35(42),36,38(41)-pentadecaene

33,40-dioxa-5,13,21,29-tetrathia-44,46-diazaheptacyclo[15.15.8.235,38.13,31.17,11.115,19.123,27]hexatetraconta-1(32),2,7(46),8,10,15,17,19(45),23,25,27(44),31(43),35(42),36,38(41)-pentadecaene (PubChem CID 139066064) has the molecular formula C38H36N2O2S4 and a molecular weight of 680.99 g/mol. Its IUPAC name is 33,40-dioxa-5,13,21,29-tetrathia-44,46-diazaheptacyclo[15.15.8.235,38.13,31.17,11.115,19.123,27]hexatetraconta-1(32),2,7(46),8,10,15,17,19(45),23,25,27(44),31(43),35(42),36,38(41)-pentadecaene.

Molecular Properties

Compound Name33,40-dioxa-5,13,21,29-tetrathia-44,46-diazaheptacyclo[15.15.8.235,38.13,31.17,11.115,19.123,27]hexatetraconta-1(32),2,7(46),8,10,15,17,19(45),23,25,27(44),31(43),35(42),36,38(41)-pentadecaene
PubChem CID139066064
Molecular FormulaC38H36N2O2S4
Molecular Weight680.99 g/mol
Exact Mass680.17
IUPAC Name33,40-dioxa-5,13,21,29-tetrathia-44,46-diazaheptacyclo[15.15.8.235,38.13,31.17,11.115,19.123,27]hexatetraconta-1(32),2,7(46),8,10,15,17,19(45),23,25,27(44),31(43),35(42),36,38(41)-pentadecaene
SMILESc1cc2nc(c1)CSCc1cc3cc(c1)OCc1ccc(cc1)COc1cc(cc(c1)CSCc1cccc(n1)CSC3)CSC2
InChIInChI=1S/C38H36N2O2S4/c1-3-33-23-43-19-29-11-31-15-37(13-29)41-17-27-7-9-28(10-8-27)18-42-38-14-30(20-44-24-34(4-1)39-33)12-32(16-38)22-46-26-36-6-2-5-35(40-36)25-45-21-31/h1-16H,17-26H2
InChIKeyQOQYXWSNRRVOLR-UHFFFAOYSA-N
XLogP9.99
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.99
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 33,40-dioxa-5,13,21,29-tetrathia-44,46-diazaheptacyclo[15.15.8.235,38.13,31.17,11.115,19.123,27]hexatetraconta-1(32),2,7(46),8,10,15,17,19(45),23,25,27(44),31(43),35(42),36,38(41)-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 33,40-dioxa-5,13,21,29-tetrathia-44,46-diazaheptacyclo[15.15.8.235,38.13,31.17,11.115,19.123,27]hexatetraconta-1(32),2,7(46),8,10,15,17,19(45),23,25,27(44),31(43),35(42),36,38(41)-pentadecaene?
The IUPAC name of 33,40-dioxa-5,13,21,29-tetrathia-44,46-diazaheptacyclo[15.15.8.235,38.13,31.17,11.115,19.123,27]hexatetraconta-1(32),2,7(46),8,10,15,17,19(45),23,25,27(44),31(43),35(42),36,38(41)-pentadecaene (CID 139066064) is 33,40-dioxa-5,13,21,29-tetrathia-44,46-diazaheptacyclo[15.15.8.235,38.13,31.17,11.115,19.123,27]hexatetraconta-1(32),2,7(46),8,10,15,17,19(45),23,25,27(44),31(43),35(42),36,38(41)-pentadecaene.
What is the SMILES notation for 33,40-dioxa-5,13,21,29-tetrathia-44,46-diazaheptacyclo[15.15.8.235,38.13,31.17,11.115,19.123,27]hexatetraconta-1(32),2,7(46),8,10,15,17,19(45),23,25,27(44),31(43),35(42),36,38(41)-pentadecaene?
The canonical SMILES for 33,40-dioxa-5,13,21,29-tetrathia-44,46-diazaheptacyclo[15.15.8.235,38.13,31.17,11.115,19.123,27]hexatetraconta-1(32),2,7(46),8,10,15,17,19(45),23,25,27(44),31(43),35(42),36,38(41)-pentadecaene is c1cc2nc(c1)CSCc1cc3cc(c1)OCc1ccc(cc1)COc1cc(cc(c1)CSCc1cccc(n1)CSC3)CSC2.
What is the InChIKey of 33,40-dioxa-5,13,21,29-tetrathia-44,46-diazaheptacyclo[15.15.8.235,38.13,31.17,11.115,19.123,27]hexatetraconta-1(32),2,7(46),8,10,15,17,19(45),23,25,27(44),31(43),35(42),36,38(41)-pentadecaene?
The InChIKey is QOQYXWSNRRVOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O2S4/c1-3-33-23-43-19-29-11-31-15-37(13-29)41-17-27-7-9-28(10-8-27)18-42-38-14-30(20-44-24-34(4-1)39-33)12-32(16-38)22-46-26-36-6-2-5-35(40-36)25-45-21-31/h1-16H,17-26H2.
What are the key properties of 33,40-dioxa-5,13,21,29-tetrathia-44,46-diazaheptacyclo[15.15.8.235,38.13,31.17,11.115,19.123,27]hexatetraconta-1(32),2,7(46),8,10,15,17,19(45),23,25,27(44),31(43),35(42),36,38(41)-pentadecaene?
33,40-dioxa-5,13,21,29-tetrathia-44,46-diazaheptacyclo[15.15.8.235,38.13,31.17,11.115,19.123,27]hexatetraconta-1(32),2,7(46),8,10,15,17,19(45),23,25,27(44),31(43),35(42),36,38(41)-pentadecaene has a molecular weight of 680.99 g/mol, XLogP of 9.99, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 33,40-dioxa-5,13,21,29-tetrathia-44,46-diazaheptacyclo[15.15.8.235,38.13,31.17,11.115,19.123,27]hexatetraconta-1(32),2,7(46),8,10,15,17,19(45),23,25,27(44),31(43),35(42),36,38(41)-pentadecaene is sourced from PubChem (CID 139066064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).