37,38,39,40,41,42-hexapropoxy-2,8,14,20,26,32-hexathiaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene

C54H60O6S6 — CID 102440371

IUPAC37,38,39,40,41,42-hexapropoxy-2,8,14,20,26,32-hexathiaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene
SMILESCCCOc1c2cccc1sc1cccc(sc3cccc(sc4cccc(sc5cccc(sc6cccc(s2)c6OCCC)c5OCCC)c4OCCC)c3OCCC)c1OCCC
InChIInChI=1S/C54H60O6S6/c1-7-31-55-49-37-19-13-20-38(49)62-40-22-15-24-42(51(40)57-33-9-3)64-44-26-17-28-46(53(44)59-35-11-5)66-48-30-18-29-47(54(48)60-36-12-6)65-45-27-16-25-43(52(45)58-34-10-4)63-41-23-14-21-39(61-37)50(41)56-32-8-2/h13-30H,7-12,31-36H2,1-6H3
InChIKeyWLWLFLXZYWQSOU-UHFFFAOYSA-N
MW997.47 g/mol
LogP18.77
Rot. Bonds18

About 37,38,39,40,41,42-hexapropoxy-2,8,14,20,26,32-hexathiaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene

37,38,39,40,41,42-hexapropoxy-2,8,14,20,26,32-hexathiaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene (PubChem CID 102440371) has the molecular formula C54H60O6S6 and a molecular weight of 997.47 g/mol. Its IUPAC name is 37,38,39,40,41,42-hexapropoxy-2,8,14,20,26,32-hexathiaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene.

Molecular Properties

Compound Name37,38,39,40,41,42-hexapropoxy-2,8,14,20,26,32-hexathiaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene
PubChem CID102440371
Molecular FormulaC54H60O6S6
Molecular Weight997.47 g/mol
Exact Mass996.27
IUPAC Name37,38,39,40,41,42-hexapropoxy-2,8,14,20,26,32-hexathiaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene
SMILESCCCOc1c2cccc1sc1cccc(sc3cccc(sc4cccc(sc5cccc(sc6cccc(s2)c6OCCC)c5OCCC)c4OCCC)c3OCCC)c1OCCC
InChIInChI=1S/C54H60O6S6/c1-7-31-55-49-37-19-13-20-38(49)62-40-22-15-24-42(51(40)57-33-9-3)64-44-26-17-28-46(53(44)59-35-11-5)66-48-30-18-29-47(54(48)60-36-12-6)65-45-27-16-25-43(52(45)58-34-10-4)63-41-23-14-21-39(61-37)50(41)56-32-8-2/h13-30H,7-12,31-36H2,1-6H3
InChIKeyWLWLFLXZYWQSOU-UHFFFAOYSA-N
XLogP18.77
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.47
LogP ≤ 518.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 37,38,39,40,41,42-hexapropoxy-2,8,14,20,26,32-hexathiaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 37,38,39,40,41,42-hexapropoxy-2,8,14,20,26,32-hexathiaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene?
The IUPAC name of 37,38,39,40,41,42-hexapropoxy-2,8,14,20,26,32-hexathiaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene (CID 102440371) is 37,38,39,40,41,42-hexapropoxy-2,8,14,20,26,32-hexathiaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene.
What is the SMILES notation for 37,38,39,40,41,42-hexapropoxy-2,8,14,20,26,32-hexathiaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene?
The canonical SMILES for 37,38,39,40,41,42-hexapropoxy-2,8,14,20,26,32-hexathiaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene is CCCOc1c2cccc1sc1cccc(sc3cccc(sc4cccc(sc5cccc(sc6cccc(s2)c6OCCC)c5OCCC)c4OCCC)c3OCCC)c1OCCC.
What is the InChIKey of 37,38,39,40,41,42-hexapropoxy-2,8,14,20,26,32-hexathiaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene?
The InChIKey is WLWLFLXZYWQSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60O6S6/c1-7-31-55-49-37-19-13-20-38(49)62-40-22-15-24-42(51(40)57-33-9-3)64-44-26-17-28-46(53(44)59-35-11-5)66-48-30-18-29-47(54(48)60-36-12-6)65-45-27-16-25-43(52(45)58-34-10-4)63-41-23-14-21-39(61-37)50(41)56-32-8-2/h13-30H,7-12,31-36H2,1-6H3.
What are the key properties of 37,38,39,40,41,42-hexapropoxy-2,8,14,20,26,32-hexathiaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene?
37,38,39,40,41,42-hexapropoxy-2,8,14,20,26,32-hexathiaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene has a molecular weight of 997.47 g/mol, XLogP of 18.77, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 37,38,39,40,41,42-hexapropoxy-2,8,14,20,26,32-hexathiaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene is sourced from PubChem (CID 102440371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).