18,25-dioxa-12,31-dithiaheptacyclo[31.2.2.27,10.214,17.220,23.226,29.12,6]hexatetraconta-1(35),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,26,28,33,36,38,40-octadecaene-46-carboxylic acid

C43H36O4S2 — CID 10747103

IUPAC18,25-dioxa-12,31-dithiaheptacyclo[31.2.2.27,10.214,17.220,23.226,29.12,6]hexatetraconta-1(35),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,26,28,33,36,38,40-octadecaene-46-carboxylic acid
SMILESO=C(O)c1c2cccc1-c1ccc(cc1)CSCc1ccc(cc1)OCc1ccc(cc1)COc1ccc(cc1)CSCc1ccc-2cc1
InChIInChI=1S/C43H36O4S2/c44-43(45)42-40-2-1-3-41(42)37-18-10-33(11-19-37)27-49-29-35-14-22-39(23-15-35)47-25-31-6-4-30(5-7-31)24-46-38-20-12-34(13-21-38)28-48-26-32-8-16-36(40)17-9-32/h1-23H,24-29H2,(H,44,45)
InChIKeyWYBLHSSUVSWNQT-UHFFFAOYSA-N
MW680.89 g/mol
LogP11.06
Rot. Bonds1

About 18,25-dioxa-12,31-dithiaheptacyclo[31.2.2.27,10.214,17.220,23.226,29.12,6]hexatetraconta-1(35),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,26,28,33,36,38,40-octadecaene-46-carboxylic acid

18,25-dioxa-12,31-dithiaheptacyclo[31.2.2.27,10.214,17.220,23.226,29.12,6]hexatetraconta-1(35),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,26,28,33,36,38,40-octadecaene-46-carboxylic acid (PubChem CID 10747103) has the molecular formula C43H36O4S2 and a molecular weight of 680.89 g/mol. Its IUPAC name is 18,25-dioxa-12,31-dithiaheptacyclo[31.2.2.27,10.214,17.220,23.226,29.12,6]hexatetraconta-1(35),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,26,28,33,36,38,40-octadecaene-46-carboxylic acid.

Molecular Properties

Compound Name18,25-dioxa-12,31-dithiaheptacyclo[31.2.2.27,10.214,17.220,23.226,29.12,6]hexatetraconta-1(35),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,26,28,33,36,38,40-octadecaene-46-carboxylic acid
PubChem CID10747103
Molecular FormulaC43H36O4S2
Molecular Weight680.89 g/mol
Exact Mass680.21
IUPAC Name18,25-dioxa-12,31-dithiaheptacyclo[31.2.2.27,10.214,17.220,23.226,29.12,6]hexatetraconta-1(35),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,26,28,33,36,38,40-octadecaene-46-carboxylic acid
SMILESO=C(O)c1c2cccc1-c1ccc(cc1)CSCc1ccc(cc1)OCc1ccc(cc1)COc1ccc(cc1)CSCc1ccc-2cc1
InChIInChI=1S/C43H36O4S2/c44-43(45)42-40-2-1-3-41(42)37-18-10-33(11-19-37)27-49-29-35-14-22-39(23-15-35)47-25-31-6-4-30(5-7-31)24-46-38-20-12-34(13-21-38)28-48-26-32-8-16-36(40)17-9-32/h1-23H,24-29H2,(H,44,45)
InChIKeyWYBLHSSUVSWNQT-UHFFFAOYSA-N
XLogP11.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.89
LogP ≤ 511.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 18,25-dioxa-12,31-dithiaheptacyclo[31.2.2.27,10.214,17.220,23.226,29.12,6]hexatetraconta-1(35),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,26,28,33,36,38,40-octadecaene-46-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18,25-dioxa-12,31-dithiaheptacyclo[31.2.2.27,10.214,17.220,23.226,29.12,6]hexatetraconta-1(35),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,26,28,33,36,38,40-octadecaene-46-carboxylic acid?
The IUPAC name of 18,25-dioxa-12,31-dithiaheptacyclo[31.2.2.27,10.214,17.220,23.226,29.12,6]hexatetraconta-1(35),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,26,28,33,36,38,40-octadecaene-46-carboxylic acid (CID 10747103) is 18,25-dioxa-12,31-dithiaheptacyclo[31.2.2.27,10.214,17.220,23.226,29.12,6]hexatetraconta-1(35),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,26,28,33,36,38,40-octadecaene-46-carboxylic acid.
What is the SMILES notation for 18,25-dioxa-12,31-dithiaheptacyclo[31.2.2.27,10.214,17.220,23.226,29.12,6]hexatetraconta-1(35),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,26,28,33,36,38,40-octadecaene-46-carboxylic acid?
The canonical SMILES for 18,25-dioxa-12,31-dithiaheptacyclo[31.2.2.27,10.214,17.220,23.226,29.12,6]hexatetraconta-1(35),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,26,28,33,36,38,40-octadecaene-46-carboxylic acid is O=C(O)c1c2cccc1-c1ccc(cc1)CSCc1ccc(cc1)OCc1ccc(cc1)COc1ccc(cc1)CSCc1ccc-2cc1.
What is the InChIKey of 18,25-dioxa-12,31-dithiaheptacyclo[31.2.2.27,10.214,17.220,23.226,29.12,6]hexatetraconta-1(35),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,26,28,33,36,38,40-octadecaene-46-carboxylic acid?
The InChIKey is WYBLHSSUVSWNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36O4S2/c44-43(45)42-40-2-1-3-41(42)37-18-10-33(11-19-37)27-49-29-35-14-22-39(23-15-35)47-25-31-6-4-30(5-7-31)24-46-38-20-12-34(13-21-38)28-48-26-32-8-16-36(40)17-9-32/h1-23H,24-29H2,(H,44,45).
What are the key properties of 18,25-dioxa-12,31-dithiaheptacyclo[31.2.2.27,10.214,17.220,23.226,29.12,6]hexatetraconta-1(35),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,26,28,33,36,38,40-octadecaene-46-carboxylic acid?
18,25-dioxa-12,31-dithiaheptacyclo[31.2.2.27,10.214,17.220,23.226,29.12,6]hexatetraconta-1(35),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,26,28,33,36,38,40-octadecaene-46-carboxylic acid has a molecular weight of 680.89 g/mol, XLogP of 11.06, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18,25-dioxa-12,31-dithiaheptacyclo[31.2.2.27,10.214,17.220,23.226,29.12,6]hexatetraconta-1(35),2(46),3,5,7(45),8,10(44),14(43),15,17(42),20,22,26,28,33,36,38,40-octadecaene-46-carboxylic acid is sourced from PubChem (CID 10747103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).