calcium bis((2S,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)

C14H26CaO16 — CID 21118492

IUPACcalcium bis((2S,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)
SMILESO=C([O-])[C@@H](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)[C@H](O)CO.[Ca+2]
InChIInChI=1S/2C7H14O8.Ca/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6+;/m11./s1
InChIKeyFATUQANACHZLRT-JZRUXATRSA-L
MW490.42 g/mol
LogP-11.31
Rot. Bonds12

About calcium bis((2S,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)

calcium bis((2S,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate) (PubChem CID 21118492) has the molecular formula C14H26CaO16 and a molecular weight of 490.42 g/mol. Its IUPAC name is calcium bis((2S,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate).

Molecular Properties

Compound Namecalcium bis((2S,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)
PubChem CID21118492
Molecular FormulaC14H26CaO16
Molecular Weight490.42 g/mol
Exact Mass490.08
IUPAC Namecalcium bis((2S,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)
SMILESO=C([O-])[C@@H](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)[C@H](O)CO.[Ca+2]
InChIInChI=1S/2C7H14O8.Ca/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6+;/m11./s1
InChIKeyFATUQANACHZLRT-JZRUXATRSA-L
XLogP-11.31
TPSA323.02 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500490.42
LogP ≤ 5-11.31
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Analyze calcium bis((2S,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate) with MolForge

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Related Compounds

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
calcium bis((2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)
CID 28327
azanium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 71587380
calcium;potassium;bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);hydride
CID 174795860
tricalcium;bis(2,3,4,5,6-pentahydroxyhexanoate);dicarbonate
CID 175042370
magnesium bis((2R,3S,4R,5R)-2,3,4,5,6,7-hexahydroxyheptanoate)
CID 21118505
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 5460054
sodium;(2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptanoate;dihydrate
CID 135392401
dimagnesium;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 162352604
strontium bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 23618905
potassium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 16760467

Frequently Asked Questions

What is the IUPAC name of calcium bis((2S,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)?
The IUPAC name of calcium bis((2S,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate) (CID 21118492) is calcium bis((2S,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate).
What is the SMILES notation for calcium bis((2S,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)?
The canonical SMILES for calcium bis((2S,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate) is O=C([O-])[C@@H](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)[C@H](O)CO.[Ca+2].
What is the InChIKey of calcium bis((2S,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)?
The InChIKey is FATUQANACHZLRT-JZRUXATRSA-L. The full InChI is InChI=1S/2C7H14O8.Ca/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6+;/m11./s1.
What are the key properties of calcium bis((2S,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)?
calcium bis((2S,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate) has a molecular weight of 490.42 g/mol, XLogP of -11.31, 12 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis((2S,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate) is sourced from PubChem (CID 21118492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).