6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-7,21-diene-3,17-dione

C24H26O2S4 — CID 123282373

IUPAC6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-7,21-diene-3,17-dione
SMILESO=C1C2C(CCC3C=CSC32)C2SC3C(SC4C5CCC6C=CSC6C5C(=O)C43)C12
InChIInChI=1S/C24H26O2S4/c25-17-13-11(3-1-9-5-7-27-19(9)13)21-15(17)23-24(29-21)16-18(26)14-12(22(16)30-23)4-2-10-6-8-28-20(10)14/h5-16,19-24H,1-4H2
InChIKeyGSHQCGDOBIBNHW-UHFFFAOYSA-N
MW474.74 g/mol
LogP4.90
Rot. Bonds

About 6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-7,21-diene-3,17-dione

6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-7,21-diene-3,17-dione (PubChem CID 123282373) has the molecular formula C24H26O2S4 and a molecular weight of 474.74 g/mol. Its IUPAC name is 6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-7,21-diene-3,17-dione.

Molecular Properties

Compound Name6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-7,21-diene-3,17-dione
PubChem CID123282373
Molecular FormulaC24H26O2S4
Molecular Weight474.74 g/mol
Exact Mass474.08
IUPAC Name6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-7,21-diene-3,17-dione
SMILESO=C1C2C(CCC3C=CSC32)C2SC3C(SC4C5CCC6C=CSC6C5C(=O)C43)C12
InChIInChI=1S/C24H26O2S4/c25-17-13-11(3-1-9-5-7-27-19(9)13)21-15(17)23-24(29-21)16-18(26)14-12(22(16)30-23)4-2-10-6-8-28-20(10)14/h5-16,19-24H,1-4H2
InChIKeyGSHQCGDOBIBNHW-UHFFFAOYSA-N
XLogP4.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.74
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-7,21-diene-3,17-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-7,21-diene-3,17-dione?
The IUPAC name of 6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-7,21-diene-3,17-dione (CID 123282373) is 6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-7,21-diene-3,17-dione.
What is the SMILES notation for 6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-7,21-diene-3,17-dione?
The canonical SMILES for 6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-7,21-diene-3,17-dione is O=C1C2C(CCC3C=CSC32)C2SC3C(SC4C5CCC6C=CSC6C5C(=O)C43)C12.
What is the InChIKey of 6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-7,21-diene-3,17-dione?
The InChIKey is GSHQCGDOBIBNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O2S4/c25-17-13-11(3-1-9-5-7-27-19(9)13)21-15(17)23-24(29-21)16-18(26)14-12(22(16)30-23)4-2-10-6-8-28-20(10)14/h5-16,19-24H,1-4H2.
What are the key properties of 6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-7,21-diene-3,17-dione?
6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-7,21-diene-3,17-dione has a molecular weight of 474.74 g/mol, XLogP of 4.90, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,14,20,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.05,9.016,27.018,26.019,23]octacosa-7,21-diene-3,17-dione is sourced from PubChem (CID 123282373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).