4,16-dithiaoctacyclo[16.6.2.26,13.02,17.03,15.05,14.07,12.019,24]octacosa-1,3(15),5,7,9,11,13,17,19,21,23,25,27-tridecaene-25,26,27,28-tetrol

C26H12O4S2 — CID 123351149

IUPAC4,16-dithiaoctacyclo[16.6.2.26,13.02,17.03,15.05,14.07,12.019,24]octacosa-1,3(15),5,7,9,11,13,17,19,21,23,25,27-tridecaene-25,26,27,28-tetrol
SMILESOc1c(O)c2c3ccccc3c1c1sc3c(sc4c5c(O)c(O)c(c6ccccc65)c34)c12
InChIInChI=1S/C26H12O4S2/c27-19-13-9-5-1-3-7-11(9)15(21(19)29)23-17(13)25-26(31-23)18-14-10-6-2-4-8-12(10)16(24(18)32-25)22(30)20(14)28/h1-8,27-30H
InChIKeyLZRDGUZJUQRJQD-UHFFFAOYSA-N
MW452.51 g/mol
LogP7.58
Rot. Bonds

About 4,16-dithiaoctacyclo[16.6.2.26,13.02,17.03,15.05,14.07,12.019,24]octacosa-1,3(15),5,7,9,11,13,17,19,21,23,25,27-tridecaene-25,26,27,28-tetrol

4,16-dithiaoctacyclo[16.6.2.26,13.02,17.03,15.05,14.07,12.019,24]octacosa-1,3(15),5,7,9,11,13,17,19,21,23,25,27-tridecaene-25,26,27,28-tetrol (PubChem CID 123351149) has the molecular formula C26H12O4S2 and a molecular weight of 452.51 g/mol. Its IUPAC name is 4,16-dithiaoctacyclo[16.6.2.26,13.02,17.03,15.05,14.07,12.019,24]octacosa-1,3(15),5,7,9,11,13,17,19,21,23,25,27-tridecaene-25,26,27,28-tetrol.

Molecular Properties

Compound Name4,16-dithiaoctacyclo[16.6.2.26,13.02,17.03,15.05,14.07,12.019,24]octacosa-1,3(15),5,7,9,11,13,17,19,21,23,25,27-tridecaene-25,26,27,28-tetrol
PubChem CID123351149
Molecular FormulaC26H12O4S2
Molecular Weight452.51 g/mol
Exact Mass452.02
IUPAC Name4,16-dithiaoctacyclo[16.6.2.26,13.02,17.03,15.05,14.07,12.019,24]octacosa-1,3(15),5,7,9,11,13,17,19,21,23,25,27-tridecaene-25,26,27,28-tetrol
SMILESOc1c(O)c2c3ccccc3c1c1sc3c(sc4c5c(O)c(O)c(c6ccccc65)c34)c12
InChIInChI=1S/C26H12O4S2/c27-19-13-9-5-1-3-7-11(9)15(21(19)29)23-17(13)25-26(31-23)18-14-10-6-2-4-8-12(10)16(24(18)32-25)22(30)20(14)28/h1-8,27-30H
InChIKeyLZRDGUZJUQRJQD-UHFFFAOYSA-N
XLogP7.58
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 57.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4,16-dithiaoctacyclo[16.6.2.26,13.02,17.03,15.05,14.07,12.019,24]octacosa-1,3(15),5,7,9,11,13,17,19,21,23,25,27-tridecaene-25,26,27,28-tetrol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4,16-dithiaoctacyclo[16.6.2.26,13.02,17.03,15.05,14.07,12.019,24]octacosa-1,3(15),5,7,9,11,13,17,19,21,23,25,27-tridecaene-25,26,27,28-tetrol?
The IUPAC name of 4,16-dithiaoctacyclo[16.6.2.26,13.02,17.03,15.05,14.07,12.019,24]octacosa-1,3(15),5,7,9,11,13,17,19,21,23,25,27-tridecaene-25,26,27,28-tetrol (CID 123351149) is 4,16-dithiaoctacyclo[16.6.2.26,13.02,17.03,15.05,14.07,12.019,24]octacosa-1,3(15),5,7,9,11,13,17,19,21,23,25,27-tridecaene-25,26,27,28-tetrol.
What is the SMILES notation for 4,16-dithiaoctacyclo[16.6.2.26,13.02,17.03,15.05,14.07,12.019,24]octacosa-1,3(15),5,7,9,11,13,17,19,21,23,25,27-tridecaene-25,26,27,28-tetrol?
The canonical SMILES for 4,16-dithiaoctacyclo[16.6.2.26,13.02,17.03,15.05,14.07,12.019,24]octacosa-1,3(15),5,7,9,11,13,17,19,21,23,25,27-tridecaene-25,26,27,28-tetrol is Oc1c(O)c2c3ccccc3c1c1sc3c(sc4c5c(O)c(O)c(c6ccccc65)c34)c12.
What is the InChIKey of 4,16-dithiaoctacyclo[16.6.2.26,13.02,17.03,15.05,14.07,12.019,24]octacosa-1,3(15),5,7,9,11,13,17,19,21,23,25,27-tridecaene-25,26,27,28-tetrol?
The InChIKey is LZRDGUZJUQRJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12O4S2/c27-19-13-9-5-1-3-7-11(9)15(21(19)29)23-17(13)25-26(31-23)18-14-10-6-2-4-8-12(10)16(24(18)32-25)22(30)20(14)28/h1-8,27-30H.
What are the key properties of 4,16-dithiaoctacyclo[16.6.2.26,13.02,17.03,15.05,14.07,12.019,24]octacosa-1,3(15),5,7,9,11,13,17,19,21,23,25,27-tridecaene-25,26,27,28-tetrol?
4,16-dithiaoctacyclo[16.6.2.26,13.02,17.03,15.05,14.07,12.019,24]octacosa-1,3(15),5,7,9,11,13,17,19,21,23,25,27-tridecaene-25,26,27,28-tetrol has a molecular weight of 452.51 g/mol, XLogP of 7.58, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,16-dithiaoctacyclo[16.6.2.26,13.02,17.03,15.05,14.07,12.019,24]octacosa-1,3(15),5,7,9,11,13,17,19,21,23,25,27-tridecaene-25,26,27,28-tetrol is sourced from PubChem (CID 123351149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).