3,12,19,28-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene-4,11,20,27-tetrone

C36H32O8 — CID 15399909

IUPAC3,12,19,28-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene-4,11,20,27-tetrone
SMILESO=C1Cc2ccc(cc2)CC(=O)OCc2ccc(cc2)COC(=O)Cc2ccc(cc2)CC(=O)OCc2ccc(cc2)CO1
InChIInChI=1S/C36H32O8/c37-33-17-25-1-2-26(4-3-25)18-34(38)42-22-30-13-15-32(16-14-30)24-44-36(40)20-28-7-5-27(6-8-28)19-35(39)43-23-31-11-9-29(10-12-31)21-41-33/h1-16H,17-24H2
InChIKeyWTEPQODFQQGZOY-UHFFFAOYSA-N
MW592.64 g/mol
LogP5.14
Rot. Bonds

About 3,12,19,28-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene-4,11,20,27-tetrone

3,12,19,28-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene-4,11,20,27-tetrone (PubChem CID 15399909) has the molecular formula C36H32O8 and a molecular weight of 592.64 g/mol. Its IUPAC name is 3,12,19,28-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene-4,11,20,27-tetrone.

Molecular Properties

Compound Name3,12,19,28-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene-4,11,20,27-tetrone
PubChem CID15399909
Molecular FormulaC36H32O8
Molecular Weight592.64 g/mol
Exact Mass592.21
IUPAC Name3,12,19,28-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene-4,11,20,27-tetrone
SMILESO=C1Cc2ccc(cc2)CC(=O)OCc2ccc(cc2)COC(=O)Cc2ccc(cc2)CC(=O)OCc2ccc(cc2)CO1
InChIInChI=1S/C36H32O8/c37-33-17-25-1-2-26(4-3-25)18-34(38)42-22-30-13-15-32(16-14-30)24-44-36(40)20-28-7-5-27(6-8-28)19-35(39)43-23-31-11-9-29(10-12-31)21-41-33/h1-16H,17-24H2
InChIKeyWTEPQODFQQGZOY-UHFFFAOYSA-N
XLogP5.14
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.64
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3,12,19,28-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene-4,11,20,27-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,12,19,28-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene-4,11,20,27-tetrone?
The IUPAC name of 3,12,19,28-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene-4,11,20,27-tetrone (CID 15399909) is 3,12,19,28-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene-4,11,20,27-tetrone.
What is the SMILES notation for 3,12,19,28-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene-4,11,20,27-tetrone?
The canonical SMILES for 3,12,19,28-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene-4,11,20,27-tetrone is O=C1Cc2ccc(cc2)CC(=O)OCc2ccc(cc2)COC(=O)Cc2ccc(cc2)CC(=O)OCc2ccc(cc2)CO1.
What is the InChIKey of 3,12,19,28-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene-4,11,20,27-tetrone?
The InChIKey is WTEPQODFQQGZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32O8/c37-33-17-25-1-2-26(4-3-25)18-34(38)42-22-30-13-15-32(16-14-30)24-44-36(40)20-28-7-5-27(6-8-28)19-35(39)43-23-31-11-9-29(10-12-31)21-41-33/h1-16H,17-24H2.
What are the key properties of 3,12,19,28-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene-4,11,20,27-tetrone?
3,12,19,28-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene-4,11,20,27-tetrone has a molecular weight of 592.64 g/mol, XLogP of 5.14, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12,19,28-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-1(33),6,8,14,16,22(36),23,25(35),30(34),31,37,39-dodecaene-4,11,20,27-tetrone is sourced from PubChem (CID 15399909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).