tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)

C30H46Ca3O32 — CID 173360167

IUPACtricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)
SMILESO=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/2C6H8O7.3C6H12O6.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;3*7-1-3(9)5(11)6(12)4(10)2-8;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*3,5-9,11-12H,1-2H2;;;/q;;;;;3*+2/p-6/t;;3*3-,5-,6-;;;/m..111.../s1
InChIKeyHHQPKLRXYQMGBP-SVFPUBQOSA-H
MW1038.90 g/mol
LogP-21.78
Rot. Bonds25

About tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)

tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one) (PubChem CID 173360167) has the molecular formula C30H46Ca3O32 and a molecular weight of 1038.90 g/mol. Its IUPAC name is tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one).

Molecular Properties

Compound Nametricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)
PubChem CID173360167
Molecular FormulaC30H46Ca3O32
Molecular Weight1038.90 g/mol
Exact Mass1038.08
IUPAC Nametricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)
SMILESO=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/2C6H8O7.3C6H12O6.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;3*7-1-3(9)5(11)6(12)4(10)2-8;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*3,5-9,11-12H,1-2H2;;;/q;;;;;3*+2/p-6/t;;3*3-,5-,6-;;;/m..111.../s1
InChIKeyHHQPKLRXYQMGBP-SVFPUBQOSA-H
XLogP-21.78
TPSA635.90 Ų
H-Bond Donors17
H-Bond Acceptors32
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.90
LogP ≤ 5-21.78
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1032

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Related Compounds

iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)
CID 157392156
(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate
CID 22810842
1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541
azane;1,3,4,5,6-pentahydroxyhexan-2-one
CID 22315777
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87261503
tris(2-hydroxy-2-[2-oxo-2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioate);bis(iron(3+))
CID 173084170
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(propane-1,2,3-triol)
CID 173118472
tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);hydrate
CID 23154181
tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);octahydrate
CID 86269183
azanium;2-hydroxypropane-1,2,3-tricarboxylate;silver
CID 160649248
carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174808782

Frequently Asked Questions

What is the IUPAC name of tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)?
The IUPAC name of tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one) (CID 173360167) is tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one).
What is the SMILES notation for tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)?
The canonical SMILES for tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one) is O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Ca+2].[Ca+2].[Ca+2].
What is the InChIKey of tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)?
The InChIKey is HHQPKLRXYQMGBP-SVFPUBQOSA-H. The full InChI is InChI=1S/2C6H8O7.3C6H12O6.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;3*7-1-3(9)5(11)6(12)4(10)2-8;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*3,5-9,11-12H,1-2H2;;;/q;;;;;3*+2/p-6/t;;3*3-,5-,6-;;;/m..111.../s1.
What are the key properties of tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)?
tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one) has a molecular weight of 1038.90 g/mol, XLogP of -21.78, 25 rotatable bonds, 17 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one) is sourced from PubChem (CID 173360167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).