sodium;2,3,4,5,6-pentahydroxyhexanoate;2,3,4,5-tetrahydroxyhexanedioic acid

C12H21NaO15 — CID 174890484

IUPACsodium;2,3,4,5,6-pentahydroxyhexanoate;2,3,4,5-tetrahydroxyhexanedioic acid
SMILESO=C(O)C(O)C(O)C(O)C(O)C(=O)O.O=C([O-])C(O)C(O)C(O)C(O)CO.[Na+]
InChIInChI=1S/C6H10O8.C6H12O7.Na/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;7-1-2(8)3(9)4(10)5(11)6(12)13;/h1-4,7-10H,(H,11,12)(H,13,14);2-5,7-11H,1H2,(H,12,13);/q;;+1/p-1
InChIKeyPHGZXIDLNRXQBT-UHFFFAOYSA-M
MW428.28 g/mol
LogP-11.22
Rot. Bonds10

About sodium;2,3,4,5,6-pentahydroxyhexanoate;2,3,4,5-tetrahydroxyhexanedioic acid

sodium;2,3,4,5,6-pentahydroxyhexanoate;2,3,4,5-tetrahydroxyhexanedioic acid (PubChem CID 174890484) has the molecular formula C12H21NaO15 and a molecular weight of 428.28 g/mol. Its IUPAC name is sodium;2,3,4,5,6-pentahydroxyhexanoate;2,3,4,5-tetrahydroxyhexanedioic acid.

Molecular Properties

Compound Namesodium;2,3,4,5,6-pentahydroxyhexanoate;2,3,4,5-tetrahydroxyhexanedioic acid
PubChem CID174890484
Molecular FormulaC12H21NaO15
Molecular Weight428.28 g/mol
Exact Mass428.08
IUPAC Namesodium;2,3,4,5,6-pentahydroxyhexanoate;2,3,4,5-tetrahydroxyhexanedioic acid
SMILESO=C(O)C(O)C(O)C(O)C(O)C(=O)O.O=C([O-])C(O)C(O)C(O)C(O)CO.[Na+]
InChIInChI=1S/C6H10O8.C6H12O7.Na/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;7-1-2(8)3(9)4(10)5(11)6(12)13;/h1-4,7-10H,(H,11,12)(H,13,14);2-5,7-11H,1H2,(H,12,13);/q;;+1/p-1
InChIKeyPHGZXIDLNRXQBT-UHFFFAOYSA-M
XLogP-11.22
TPSA296.80 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500428.28
LogP ≤ 5-11.22
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Analyze sodium;2,3,4,5,6-pentahydroxyhexanoate;2,3,4,5-tetrahydroxyhexanedioic acid with MolForge

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Related Compounds

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
disodium;2,3,4,5,6-pentahydroxyhexanoate;hydroxide
CID 174988802
sodium;azane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 87659891
sodium;iron(3+);tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 56841898
(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
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
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate;tin(2+)
CID 21119759
CID 23618074
CID 23618074
iron(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 656646

Frequently Asked Questions

What is the IUPAC name of sodium;2,3,4,5,6-pentahydroxyhexanoate;2,3,4,5-tetrahydroxyhexanedioic acid?
The IUPAC name of sodium;2,3,4,5,6-pentahydroxyhexanoate;2,3,4,5-tetrahydroxyhexanedioic acid (CID 174890484) is sodium;2,3,4,5,6-pentahydroxyhexanoate;2,3,4,5-tetrahydroxyhexanedioic acid.
What is the SMILES notation for sodium;2,3,4,5,6-pentahydroxyhexanoate;2,3,4,5-tetrahydroxyhexanedioic acid?
The canonical SMILES for sodium;2,3,4,5,6-pentahydroxyhexanoate;2,3,4,5-tetrahydroxyhexanedioic acid is O=C(O)C(O)C(O)C(O)C(O)C(=O)O.O=C([O-])C(O)C(O)C(O)C(O)CO.[Na+].
What is the InChIKey of sodium;2,3,4,5,6-pentahydroxyhexanoate;2,3,4,5-tetrahydroxyhexanedioic acid?
The InChIKey is PHGZXIDLNRXQBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O8.C6H12O7.Na/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;7-1-2(8)3(9)4(10)5(11)6(12)13;/h1-4,7-10H,(H,11,12)(H,13,14);2-5,7-11H,1H2,(H,12,13);/q;;+1/p-1.
What are the key properties of sodium;2,3,4,5,6-pentahydroxyhexanoate;2,3,4,5-tetrahydroxyhexanedioic acid?
sodium;2,3,4,5,6-pentahydroxyhexanoate;2,3,4,5-tetrahydroxyhexanedioic acid has a molecular weight of 428.28 g/mol, XLogP of -11.22, 10 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,3,4,5,6-pentahydroxyhexanoate;2,3,4,5-tetrahydroxyhexanedioic acid is sourced from PubChem (CID 174890484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).