calcium;2,3,4,5,6-pentahydroxyhexanoate;2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate

C18H32CaO19 — CID 10077168

IUPACcalcium;2,3,4,5,6-pentahydroxyhexanoate;2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate
SMILESO=C([O-])C(O)C(O)C(O)C(O)CO.O=C([O-])C(O)C(O)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)CO.[Ca+2]
InChIInChI=1S/C12H22O12.C6H12O7.Ca/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12;7-1-2(8)3(9)4(10)5(11)6(12)13;/h3-10,12-20H,1-2H2,(H,21,22);2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t3?,4-,5+,6+,7?,8?,9-,10?,12+;;/m1../s1
InChIKeyYPCRNBPOUVJVMU-RAMQPRHRSA-L
MW592.51 g/mol
LogP-12.21
Rot. Bonds13

About calcium;2,3,4,5,6-pentahydroxyhexanoate;2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate

calcium;2,3,4,5,6-pentahydroxyhexanoate;2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate (PubChem CID 10077168) has the molecular formula C18H32CaO19 and a molecular weight of 592.51 g/mol. Its IUPAC name is calcium;2,3,4,5,6-pentahydroxyhexanoate;2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate.

Molecular Properties

Compound Namecalcium;2,3,4,5,6-pentahydroxyhexanoate;2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate
PubChem CID10077168
Molecular FormulaC18H32CaO19
Molecular Weight592.51 g/mol
Exact Mass592.12
IUPAC Namecalcium;2,3,4,5,6-pentahydroxyhexanoate;2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate
SMILESO=C([O-])C(O)C(O)C(O)C(O)CO.O=C([O-])C(O)C(O)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)CO.[Ca+2]
InChIInChI=1S/C12H22O12.C6H12O7.Ca/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12;7-1-2(8)3(9)4(10)5(11)6(12)13;/h3-10,12-20H,1-2H2,(H,21,22);2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t3?,4-,5+,6+,7?,8?,9-,10?,12+;;/m1../s1
InChIKeyYPCRNBPOUVJVMU-RAMQPRHRSA-L
XLogP-12.21
TPSA361.71 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.51
LogP ≤ 5-12.21
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Analyze calcium;2,3,4,5,6-pentahydroxyhexanoate;2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate with MolForge

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Related Compounds

2,3,5,6-tetrahydroxy-4-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 45107579
(2S,3R,4S,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 134715556
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 90472389
(2S,3R,4R,5S)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 97050132
(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 59476548
(3S,4R)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 59574112
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 139626132
ethyl 2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate
CID 174482018
(2S,4R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,4,5-tetrol
CID 121434245
(2R,3S,4R,5R)-4,5,6-trihydroxy-2,3-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanoic acid
CID 3081214
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-(2-hydroxyethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 101015734
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyhexanoic acid
CID 123134471

Frequently Asked Questions

What is the IUPAC name of calcium;2,3,4,5,6-pentahydroxyhexanoate;2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate?
The IUPAC name of calcium;2,3,4,5,6-pentahydroxyhexanoate;2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate (CID 10077168) is calcium;2,3,4,5,6-pentahydroxyhexanoate;2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate.
What is the SMILES notation for calcium;2,3,4,5,6-pentahydroxyhexanoate;2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate?
The canonical SMILES for calcium;2,3,4,5,6-pentahydroxyhexanoate;2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate is O=C([O-])C(O)C(O)C(O)C(O)CO.O=C([O-])C(O)C(O)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)CO.[Ca+2].
What is the InChIKey of calcium;2,3,4,5,6-pentahydroxyhexanoate;2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate?
The InChIKey is YPCRNBPOUVJVMU-RAMQPRHRSA-L. The full InChI is InChI=1S/C12H22O12.C6H12O7.Ca/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12;7-1-2(8)3(9)4(10)5(11)6(12)13;/h3-10,12-20H,1-2H2,(H,21,22);2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t3?,4-,5+,6+,7?,8?,9-,10?,12+;;/m1../s1.
What are the key properties of calcium;2,3,4,5,6-pentahydroxyhexanoate;2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate?
calcium;2,3,4,5,6-pentahydroxyhexanoate;2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate has a molecular weight of 592.51 g/mol, XLogP of -12.21, 13 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2,3,4,5,6-pentahydroxyhexanoate;2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate is sourced from PubChem (CID 10077168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).