icosacalcium;carbonic acid;icosacarbonate

C75H110Ca20O225 — CID 173172456

IUPACicosacalcium;carbonic acid;icosacarbonate
SMILESO=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([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]
InChIInChI=1S/75CH2O3.20Ca/c75*2-1(3)4;;;;;;;;;;;;;;;;;;;;/h75*(H2,2,3,4);;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;20*+2/p-40
InChIKeyFJQXBJMVHRIBJT-UHFFFAOYSA-A
MW5413.04 g/mol
LogP-44.32
Rot. Bonds

About icosacalcium;carbonic acid;icosacarbonate

icosacalcium;carbonic acid;icosacarbonate (PubChem CID 173172456) has the molecular formula C75H110Ca20O225 and a molecular weight of 5413.04 g/mol. Its IUPAC name is icosacalcium;carbonic acid;icosacarbonate.

Molecular Properties

Compound Nameicosacalcium;carbonic acid;icosacarbonate
PubChem CID173172456
Molecular FormulaC75H110Ca20O225
Molecular Weight5413.04 g/mol
Exact Mass5408.97
IUPAC Nameicosacalcium;carbonic acid;icosacarbonate
SMILESO=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([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]
InChIInChI=1S/75CH2O3.20Ca/c75*2-1(3)4;;;;;;;;;;;;;;;;;;;;/h75*(H2,2,3,4);;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;20*+2/p-40
InChIKeyFJQXBJMVHRIBJT-UHFFFAOYSA-A
XLogP-44.32
TPSA4427.95 Ų
H-Bond Donors110
H-Bond Acceptors115
Rotatable Bonds
Heavy Atoms320
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005413.04
LogP ≤ 5-44.32
H-Bond Donors ≤ 5110
H-Bond Acceptors ≤ 10115

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Related Compounds

triacontacalcium;carbonic acid;triacontacarbonate
CID 173108074
decacalcium;carbonic acid;decacarbonate
CID 173264131
calcium;carbonic acid;carbonate;hydrate
CID 174473947
decapotassium;carbonic acid;pentacarbonate
CID 173334932
dodecasodium;carbonic acid;hexacarbonate
CID 173011639
pentacontasodium;carbonic acid;pentacosacarbonate
CID 173275921
triacontamagnesium;carbonic acid;triacontacarbonate
CID 173337540
icosasodium;carbonic acid;decacarbonate
CID 173436065
azane;carbonic acid;zirconium(4+);dicarbonate
CID 131664318
trisodium;carbonic acid;hydrogen carbonate;carbonate
CID 173334422
calcium;cobalt;carbonate
CID 87309011
calcium;carbonate;hydrate
CID 23282065

Frequently Asked Questions

What is the IUPAC name of icosacalcium;carbonic acid;icosacarbonate?
The IUPAC name of icosacalcium;carbonic acid;icosacarbonate (CID 173172456) is icosacalcium;carbonic acid;icosacarbonate.
What is the SMILES notation for icosacalcium;carbonic acid;icosacarbonate?
The canonical SMILES for icosacalcium;carbonic acid;icosacarbonate is O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].O=C([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].
What is the InChIKey of icosacalcium;carbonic acid;icosacarbonate?
The InChIKey is FJQXBJMVHRIBJT-UHFFFAOYSA-A. The full InChI is InChI=1S/75CH2O3.20Ca/c75*2-1(3)4;;;;;;;;;;;;;;;;;;;;/h75*(H2,2,3,4);;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;20*+2/p-40.
What are the key properties of icosacalcium;carbonic acid;icosacarbonate?
icosacalcium;carbonic acid;icosacarbonate has a molecular weight of 5413.04 g/mol, XLogP of -44.32, 0 rotatable bonds, 110 hydrogen bond donors, and 115 hydrogen bond acceptors.
Where does this data come from?
All data for icosacalcium;carbonic acid;icosacarbonate is sourced from PubChem (CID 173172456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).