tricopper;2-oxidopropane-1,2,3-tricarboxylate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)

C18H26Cu3O21 — CID 163360584

IUPACtricopper;2-oxidopropane-1,2,3-tricarboxylate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
SMILESO=C([O-])CC([O-])(CC(=O)[O-])C(=O)[O-].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.[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/C6H7O7.2C6H12O7.3Cu/c7-3(8)1-6(13,5(11)12)2-4(9)10;2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;/h1-2H2,(H,7,8)(H,9,10)(H,11,12);2*2-5,7-11H,1H2,(H,12,13);;;/q-1;;;3*+2/p-5/t;2*2-,3-,4+,5-;;;/m.11.../s1
InChIKeyOJJRIDDOXWOZAL-IVNZTTEJSA-I
MW769.02 g/mol
LogP-15.55
Rot. Bonds15

About tricopper;2-oxidopropane-1,2,3-tricarboxylate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)

tricopper;2-oxidopropane-1,2,3-tricarboxylate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate) (PubChem CID 163360584) has the molecular formula C18H26Cu3O21 and a molecular weight of 769.02 g/mol. Its IUPAC name is tricopper;2-oxidopropane-1,2,3-tricarboxylate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate).

Molecular Properties

Compound Nametricopper;2-oxidopropane-1,2,3-tricarboxylate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
PubChem CID163360584
Molecular FormulaC18H26Cu3O21
Molecular Weight769.02 g/mol
Exact Mass766.89
IUPAC Nametricopper;2-oxidopropane-1,2,3-tricarboxylate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
SMILESO=C([O-])CC([O-])(CC(=O)[O-])C(=O)[O-].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.[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/C6H7O7.2C6H12O7.3Cu/c7-3(8)1-6(13,5(11)12)2-4(9)10;2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;/h1-2H2,(H,7,8)(H,9,10)(H,11,12);2*2-5,7-11H,1H2,(H,12,13);;;/q-1;;;3*+2/p-5/t;2*2-,3-,4+,5-;;;/m.11.../s1
InChIKeyOJJRIDDOXWOZAL-IVNZTTEJSA-I
XLogP-15.55
TPSA426.01 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.02
LogP ≤ 5-15.55
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

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Related Compounds

(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 5460054
CID 23618074
CID 23618074
azanium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 71587380
CID 171700327
CID 171700327
iron(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 656646
potassium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 16760467
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

Frequently Asked Questions

What is the IUPAC name of tricopper;2-oxidopropane-1,2,3-tricarboxylate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)?
The IUPAC name of tricopper;2-oxidopropane-1,2,3-tricarboxylate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate) (CID 163360584) is tricopper;2-oxidopropane-1,2,3-tricarboxylate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate).
What is the SMILES notation for tricopper;2-oxidopropane-1,2,3-tricarboxylate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)?
The canonical SMILES for tricopper;2-oxidopropane-1,2,3-tricarboxylate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate) is O=C([O-])CC([O-])(CC(=O)[O-])C(=O)[O-].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.[Cu+2].[Cu+2].[Cu+2].
What is the InChIKey of tricopper;2-oxidopropane-1,2,3-tricarboxylate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)?
The InChIKey is OJJRIDDOXWOZAL-IVNZTTEJSA-I. The full InChI is InChI=1S/C6H7O7.2C6H12O7.3Cu/c7-3(8)1-6(13,5(11)12)2-4(9)10;2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;/h1-2H2,(H,7,8)(H,9,10)(H,11,12);2*2-5,7-11H,1H2,(H,12,13);;;/q-1;;;3*+2/p-5/t;2*2-,3-,4+,5-;;;/m.11.../s1.
What are the key properties of tricopper;2-oxidopropane-1,2,3-tricarboxylate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)?
tricopper;2-oxidopropane-1,2,3-tricarboxylate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate) has a molecular weight of 769.02 g/mol, XLogP of -15.55, 15 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tricopper;2-oxidopropane-1,2,3-tricarboxylate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate) is sourced from PubChem (CID 163360584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).