CID 171700327

C12H22CoO14-2 — CID 171700327

IUPAC—
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.[Co]
InChIInChI=1S/2C6H12O7.Co/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/p-2/t2*2-,3-,4+,5-;/m11./s1
InChIKeyKLNIVNDBTBHKQF-IYEMJOQQSA-L
MW449.23 g/mol
LogP-9.66
Rot. Bonds10

About CID 171700327

CID 171700327 (PubChem CID 171700327) has the molecular formula C12H22CoO14-2 and a molecular weight of 449.23 g/mol.

Molecular Properties

Compound NameCID 171700327
PubChem CID171700327
Molecular FormulaC12H22CoO14-2
Molecular Weight449.23 g/mol
Exact Mass449.04
IUPAC Name—
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.[Co]
InChIInChI=1S/2C6H12O7.Co/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/p-2/t2*2-,3-,4+,5-;/m11./s1
InChIKeyKLNIVNDBTBHKQF-IYEMJOQQSA-L
XLogP-9.66
TPSA282.56 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500449.23
LogP ≤ 5-9.66
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

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Related Compounds

(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
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CID 23618074
CID 23618074
azanium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 71587380
potassium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 16760467
iron(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 656646
indium(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 24815492
dizinc;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 175791936
aluminum (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 21124159
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
calcium bis((2S,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)
CID 21118492

Frequently Asked Questions

What is the IUPAC name of CID 171700327?
The IUPAC name of CID 171700327 (CID 171700327) is not available.
What is the SMILES notation for CID 171700327?
The canonical SMILES for CID 171700327 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.[Co].
What is the InChIKey of CID 171700327?
The InChIKey is KLNIVNDBTBHKQF-IYEMJOQQSA-L. The full InChI is InChI=1S/2C6H12O7.Co/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/p-2/t2*2-,3-,4+,5-;/m11./s1.
What are the key properties of CID 171700327?
CID 171700327 has a molecular weight of 449.23 g/mol, XLogP of -9.66, 10 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171700327 is sourced from PubChem (CID 171700327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).