pentacosazinc;tridecakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)

C78H156O91Zn25+50 — CID 173246066

IUPACpentacosazinc;tridecakis((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.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.[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/13C6H12O7.25Zn/c13*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;;;;;;;;;;;;;;;;;;/h13*2-5,7-11H,1H2,(H,12,13);;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;25*+2/t13*2-,3-,4+,5-;;;;;;;;;;;;;;;;;;;;;;;;;/m1111111111111........................./s1
InChIKeyPZDZVWUPVFYMCU-QGOKDKLYSA-N
MW4184.76 g/mol
LogP-45.47
Rot. Bonds65

About pentacosazinc;tridecakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)

pentacosazinc;tridecakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) (PubChem CID 173246066) has the molecular formula C78H156O91Zn25+50 and a molecular weight of 4184.76 g/mol. Its IUPAC name is pentacosazinc;tridecakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid).

Molecular Properties

Compound Namepentacosazinc;tridecakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
PubChem CID173246066
Molecular FormulaC78H156O91Zn25+50
Molecular Weight4184.76 g/mol
Exact Mass4146.96
IUPAC Namepentacosazinc;tridecakis((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.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.[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/13C6H12O7.25Zn/c13*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;;;;;;;;;;;;;;;;;;/h13*2-5,7-11H,1H2,(H,12,13);;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;25*+2/t13*2-,3-,4+,5-;;;;;;;;;;;;;;;;;;;;;;;;;/m1111111111111........................./s1
InChIKeyPZDZVWUPVFYMCU-QGOKDKLYSA-N
XLogP-45.47
TPSA1799.85 Ų
H-Bond Donors78
H-Bond Acceptors78
Rotatable Bonds65
Heavy Atoms194
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004184.76
LogP ≤ 5-45.47
H-Bond Donors ≤ 578
H-Bond Acceptors ≤ 1078

Analyze pentacosazinc;tridecakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) with MolForge

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Related Compounds

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470
azane;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 175905684
copper;bis((2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 14475284
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol
CID 175899129
2,3,4,5,6-pentahydroxyhexanoic acid;samarium
CID 174356569
(2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid
CID 3084118
copper;pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173123824
bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);titanium
CID 132993109
actinium;2,3,4,5,6-pentahydroxyhexanoic acid
CID 22966554

Frequently Asked Questions

What is the IUPAC name of pentacosazinc;tridecakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?
The IUPAC name of pentacosazinc;tridecakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) (CID 173246066) is pentacosazinc;tridecakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid).
What is the SMILES notation for pentacosazinc;tridecakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?
The canonical SMILES for pentacosazinc;tridecakis((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.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.[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].
What is the InChIKey of pentacosazinc;tridecakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?
The InChIKey is PZDZVWUPVFYMCU-QGOKDKLYSA-N. The full InChI is InChI=1S/13C6H12O7.25Zn/c13*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;;;;;;;;;;;;;;;;;;/h13*2-5,7-11H,1H2,(H,12,13);;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;25*+2/t13*2-,3-,4+,5-;;;;;;;;;;;;;;;;;;;;;;;;;/m1111111111111........................./s1.
What are the key properties of pentacosazinc;tridecakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?
pentacosazinc;tridecakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) has a molecular weight of 4184.76 g/mol, XLogP of -45.47, 65 rotatable bonds, 78 hydrogen bond donors, and 78 hydrogen bond acceptors.
Where does this data come from?
All data for pentacosazinc;tridecakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) is sourced from PubChem (CID 173246066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).