5,8,21,24-tetraoxa-2,11,18,27-tetrathiatricyclo[26.4.1.112,17]tetratriaconta-1(32),12,14,16,28,30-hexaene-33,34-dione

C26H32O6S4 — CID 15646298

IUPAC5,8,21,24-tetraoxa-2,11,18,27-tetrathiatricyclo[26.4.1.112,17]tetratriaconta-1(32),12,14,16,28,30-hexaene-33,34-dione
SMILESO=c1c2ccccc1SCCOCCOCCSc1ccccc(c1=O)SCCOCCOCCS2
InChIInChI=1S/C26H32O6S4/c27-25-21-5-1-2-6-22(25)34-18-14-30-11-12-32-16-20-36-24-8-4-3-7-23(26(24)28)35-19-15-31-10-9-29-13-17-33-21/h1-8H,9-20H2
InChIKeyMAMCLBMXLOVZFO-UHFFFAOYSA-N
MW568.80 g/mol
LogP4.56
Rot. Bonds

About 5,8,21,24-tetraoxa-2,11,18,27-tetrathiatricyclo[26.4.1.112,17]tetratriaconta-1(32),12,14,16,28,30-hexaene-33,34-dione

5,8,21,24-tetraoxa-2,11,18,27-tetrathiatricyclo[26.4.1.112,17]tetratriaconta-1(32),12,14,16,28,30-hexaene-33,34-dione (PubChem CID 15646298) has the molecular formula C26H32O6S4 and a molecular weight of 568.80 g/mol. Its IUPAC name is 5,8,21,24-tetraoxa-2,11,18,27-tetrathiatricyclo[26.4.1.112,17]tetratriaconta-1(32),12,14,16,28,30-hexaene-33,34-dione.

Molecular Properties

Compound Name5,8,21,24-tetraoxa-2,11,18,27-tetrathiatricyclo[26.4.1.112,17]tetratriaconta-1(32),12,14,16,28,30-hexaene-33,34-dione
PubChem CID15646298
Molecular FormulaC26H32O6S4
Molecular Weight568.80 g/mol
Exact Mass568.11
IUPAC Name5,8,21,24-tetraoxa-2,11,18,27-tetrathiatricyclo[26.4.1.112,17]tetratriaconta-1(32),12,14,16,28,30-hexaene-33,34-dione
SMILESO=c1c2ccccc1SCCOCCOCCSc1ccccc(c1=O)SCCOCCOCCS2
InChIInChI=1S/C26H32O6S4/c27-25-21-5-1-2-6-22(25)34-18-14-30-11-12-32-16-20-36-24-8-4-3-7-23(26(24)28)35-19-15-31-10-9-29-13-17-33-21/h1-8H,9-20H2
InChIKeyMAMCLBMXLOVZFO-UHFFFAOYSA-N
XLogP4.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.80
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5,8,21,24-tetraoxa-2,11,18,27-tetrathiatricyclo[26.4.1.112,17]tetratriaconta-1(32),12,14,16,28,30-hexaene-33,34-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,8,21,24-tetraoxa-2,11,18,27-tetrathiatricyclo[26.4.1.112,17]tetratriaconta-1(32),12,14,16,28,30-hexaene-33,34-dione?
The IUPAC name of 5,8,21,24-tetraoxa-2,11,18,27-tetrathiatricyclo[26.4.1.112,17]tetratriaconta-1(32),12,14,16,28,30-hexaene-33,34-dione (CID 15646298) is 5,8,21,24-tetraoxa-2,11,18,27-tetrathiatricyclo[26.4.1.112,17]tetratriaconta-1(32),12,14,16,28,30-hexaene-33,34-dione.
What is the SMILES notation for 5,8,21,24-tetraoxa-2,11,18,27-tetrathiatricyclo[26.4.1.112,17]tetratriaconta-1(32),12,14,16,28,30-hexaene-33,34-dione?
The canonical SMILES for 5,8,21,24-tetraoxa-2,11,18,27-tetrathiatricyclo[26.4.1.112,17]tetratriaconta-1(32),12,14,16,28,30-hexaene-33,34-dione is O=c1c2ccccc1SCCOCCOCCSc1ccccc(c1=O)SCCOCCOCCS2.
What is the InChIKey of 5,8,21,24-tetraoxa-2,11,18,27-tetrathiatricyclo[26.4.1.112,17]tetratriaconta-1(32),12,14,16,28,30-hexaene-33,34-dione?
The InChIKey is MAMCLBMXLOVZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O6S4/c27-25-21-5-1-2-6-22(25)34-18-14-30-11-12-32-16-20-36-24-8-4-3-7-23(26(24)28)35-19-15-31-10-9-29-13-17-33-21/h1-8H,9-20H2.
What are the key properties of 5,8,21,24-tetraoxa-2,11,18,27-tetrathiatricyclo[26.4.1.112,17]tetratriaconta-1(32),12,14,16,28,30-hexaene-33,34-dione?
5,8,21,24-tetraoxa-2,11,18,27-tetrathiatricyclo[26.4.1.112,17]tetratriaconta-1(32),12,14,16,28,30-hexaene-33,34-dione has a molecular weight of 568.80 g/mol, XLogP of 4.56, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,21,24-tetraoxa-2,11,18,27-tetrathiatricyclo[26.4.1.112,17]tetratriaconta-1(32),12,14,16,28,30-hexaene-33,34-dione is sourced from PubChem (CID 15646298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).