About triacontacalcium;phosphoric acid;icosaphosphate
triacontacalcium;phosphoric acid;icosaphosphate (PubChem CID 173080509) has the molecular formula H33Ca30O124P31
and a molecular weight of 4179.67 g/mol. Its IUPAC name is triacontacalcium;phosphoric acid;icosaphosphate.
Molecular Properties
| Compound Name | triacontacalcium;phosphoric acid;icosaphosphate |
|---|
| PubChem CID | 173080509 |
|---|
| Molecular Formula | H33Ca30O124P31 |
|---|
| Molecular Weight | 4179.67 g/mol |
|---|
| Exact Mass | 4175.69 |
|---|
| IUPAC Name | triacontacalcium;phosphoric acid;icosaphosphate |
|---|
| SMILES | O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2] |
|---|
| InChI | InChI=1S/30Ca.31H3O4P/c;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;31*1-5(2,3)4/h;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;31*(H3,1,2,3,4)/q30*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-60 |
|---|
| InChIKey | ZSAFTWDUWGKZKA-UHFFFAOYSA-A |
|---|
| XLogP | -78.13 |
|---|
| TPSA | 2580.36 Ų |
|---|
| H-Bond Donors | 33 |
|---|
| H-Bond Acceptors | 91 |
|---|
| Rotatable Bonds | |
|---|
| Heavy Atoms | 185 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 4179.67 |
| LogP ≤ 5 | -78.13 |
| H-Bond Donors ≤ 5 | 33 |
| H-Bond Acceptors ≤ 10 | 91 |
Analyze triacontacalcium;phosphoric acid;icosaphosphate 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 triacontacalcium;phosphoric acid;icosaphosphate?
The IUPAC name of triacontacalcium;phosphoric acid;icosaphosphate (CID 173080509) is triacontacalcium;phosphoric acid;icosaphosphate.
What is the SMILES notation for triacontacalcium;phosphoric acid;icosaphosphate?
The canonical SMILES for triacontacalcium;phosphoric acid;icosaphosphate is O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].
What is the InChIKey of triacontacalcium;phosphoric acid;icosaphosphate?
The InChIKey is ZSAFTWDUWGKZKA-UHFFFAOYSA-A. The full InChI is InChI=1S/30Ca.31H3O4P/c;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;31*1-5(2,3)4/h;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;31*(H3,1,2,3,4)/q30*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-60.
What are the key properties of triacontacalcium;phosphoric acid;icosaphosphate?
triacontacalcium;phosphoric acid;icosaphosphate has a molecular weight of 4179.67 g/mol, XLogP of -78.13, 0 rotatable bonds, 33 hydrogen bond donors, and 91 hydrogen bond acceptors.
Where does this data come from?
All data for triacontacalcium;phosphoric acid;icosaphosphate is sourced from PubChem (CID 173080509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).