calcium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)

C42H82CaO49 — CID 159287656

IUPACcalcium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
SMILESO=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2]
InChIInChI=1S/7C6H12O7.Ca/c7*7-1-2(8)3(9)4(10)5(11)6(12)13;/h7*2-5,7-11H,1H2,(H,12,13);/q;;;;;;;+2/p-2/t7*2-,3-,4+,5-;/m1111111./s1
InChIKeyKZSFSNALALMADB-XUEOBZAXSA-L
MW1411.15 g/mol
LogP-27.50
Rot. Bonds35

About calcium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)

calcium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) (PubChem CID 159287656) has the molecular formula C42H82CaO49 and a molecular weight of 1411.15 g/mol. Its IUPAC name is calcium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid).

Molecular Properties

Compound Namecalcium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
PubChem CID159287656
Molecular FormulaC42H82CaO49
Molecular Weight1411.15 g/mol
Exact Mass1410.36
IUPAC Namecalcium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
SMILESO=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2]
InChIInChI=1S/7C6H12O7.Ca/c7*7-1-2(8)3(9)4(10)5(11)6(12)13;/h7*2-5,7-11H,1H2,(H,12,13);/q;;;;;;;+2/p-2/t7*2-,3-,4+,5-;/m1111111./s1
InChIKeyKZSFSNALALMADB-XUEOBZAXSA-L
XLogP-27.50
TPSA974.81 Ų
H-Bond Donors40
H-Bond Acceptors44
Rotatable Bonds35
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001411.15
LogP ≤ 5-27.50
H-Bond Donors ≤ 540
H-Bond Acceptors ≤ 1044

Analyze calcium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) with MolForge

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Related Compounds

sodium;2,3,4,5,6-pentahydroxyhexanoate;2,3,4,5-tetrahydroxyhexanedioic acid
CID 174890484
calcium bis((2S,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)
CID 21118492
dicalcium bis((3R,4R,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)
CID 134814460
calcium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 171361211
tricalcium;bis(2,3,4,5,6-pentahydroxyhexanoate);dicarbonate
CID 175042370
calcium bis((2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)
CID 28327
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 5460054
bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);titanium
CID 132993109
aluminum (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 21124159
indium(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 24815492
azanium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 71587380
CID 171700327
CID 171700327

Frequently Asked Questions

What is the IUPAC name of calcium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?
The IUPAC name of calcium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) (CID 159287656) is calcium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid).
What is the SMILES notation for calcium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?
The canonical SMILES for calcium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) is O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2].
What is the InChIKey of calcium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?
The InChIKey is KZSFSNALALMADB-XUEOBZAXSA-L. The full InChI is InChI=1S/7C6H12O7.Ca/c7*7-1-2(8)3(9)4(10)5(11)6(12)13;/h7*2-5,7-11H,1H2,(H,12,13);/q;;;;;;;+2/p-2/t7*2-,3-,4+,5-;/m1111111./s1.
What are the key properties of calcium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?
calcium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) has a molecular weight of 1411.15 g/mol, XLogP of -27.50, 35 rotatable bonds, 40 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) is sourced from PubChem (CID 159287656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).