14,17-dihydroxytricyclo[10.3.3.01,12]octadeca-13,16-diene-13,15,16,18-tetracarboxylic acid

C22H28O10 — CID 54676242

IUPAC14,17-dihydroxytricyclo[10.3.3.01,12]octadeca-13,16-diene-13,15,16,18-tetracarboxylic acid
SMILESO=C(O)C1=C(O)C(C(=O)O)C23CCCCCCCCCCC12C(C(=O)O)C(O)=C3C(=O)O
InChIInChI=1S/C22H28O10/c23-15-11(17(25)26)21-9-7-5-3-1-2-4-6-8-10-22(21,13(15)19(29)30)14(20(31)32)16(24)12(21)18(27)28/h11,14,23-24H,1-10H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyZMKPCPGPHSPHTG-UHFFFAOYSA-N
MW452.46 g/mol
LogP3.10
Rot. Bonds4

About 14,17-dihydroxytricyclo[10.3.3.01,12]octadeca-13,16-diene-13,15,16,18-tetracarboxylic acid

14,17-dihydroxytricyclo[10.3.3.01,12]octadeca-13,16-diene-13,15,16,18-tetracarboxylic acid (PubChem CID 54676242) has the molecular formula C22H28O10 and a molecular weight of 452.46 g/mol. Its IUPAC name is 14,17-dihydroxytricyclo[10.3.3.01,12]octadeca-13,16-diene-13,15,16,18-tetracarboxylic acid.

Molecular Properties

Compound Name14,17-dihydroxytricyclo[10.3.3.01,12]octadeca-13,16-diene-13,15,16,18-tetracarboxylic acid
PubChem CID54676242
Molecular FormulaC22H28O10
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Name14,17-dihydroxytricyclo[10.3.3.01,12]octadeca-13,16-diene-13,15,16,18-tetracarboxylic acid
SMILESO=C(O)C1=C(O)C(C(=O)O)C23CCCCCCCCCCC12C(C(=O)O)C(O)=C3C(=O)O
InChIInChI=1S/C22H28O10/c23-15-11(17(25)26)21-9-7-5-3-1-2-4-6-8-10-22(21,13(15)19(29)30)14(20(31)32)16(24)12(21)18(27)28/h11,14,23-24H,1-10H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyZMKPCPGPHSPHTG-UHFFFAOYSA-N
XLogP3.10
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.46
LogP ≤ 53.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 14,17-dihydroxytricyclo[10.3.3.01,12]octadeca-13,16-diene-13,15,16,18-tetracarboxylic acid?
The IUPAC name of 14,17-dihydroxytricyclo[10.3.3.01,12]octadeca-13,16-diene-13,15,16,18-tetracarboxylic acid (CID 54676242) is 14,17-dihydroxytricyclo[10.3.3.01,12]octadeca-13,16-diene-13,15,16,18-tetracarboxylic acid.
What is the SMILES notation for 14,17-dihydroxytricyclo[10.3.3.01,12]octadeca-13,16-diene-13,15,16,18-tetracarboxylic acid?
The canonical SMILES for 14,17-dihydroxytricyclo[10.3.3.01,12]octadeca-13,16-diene-13,15,16,18-tetracarboxylic acid is O=C(O)C1=C(O)C(C(=O)O)C23CCCCCCCCCCC12C(C(=O)O)C(O)=C3C(=O)O.
What is the InChIKey of 14,17-dihydroxytricyclo[10.3.3.01,12]octadeca-13,16-diene-13,15,16,18-tetracarboxylic acid?
The InChIKey is ZMKPCPGPHSPHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O10/c23-15-11(17(25)26)21-9-7-5-3-1-2-4-6-8-10-22(21,13(15)19(29)30)14(20(31)32)16(24)12(21)18(27)28/h11,14,23-24H,1-10H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 14,17-dihydroxytricyclo[10.3.3.01,12]octadeca-13,16-diene-13,15,16,18-tetracarboxylic acid?
14,17-dihydroxytricyclo[10.3.3.01,12]octadeca-13,16-diene-13,15,16,18-tetracarboxylic acid has a molecular weight of 452.46 g/mol, XLogP of 3.10, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14,17-dihydroxytricyclo[10.3.3.01,12]octadeca-13,16-diene-13,15,16,18-tetracarboxylic acid is sourced from PubChem (CID 54676242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).