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1390-65-4 molecular structure
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calcium 6-carboxy-1-{[({6-carboxy-4,7-dihydroxy-5-methyl-2-oxido-9,10-dioxo-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-1-yl}oxy)(hydroxy)alumanyl]oxy}-4,7-dihydroxy-5-methyl-9,10-dioxo-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-2-olate trihydrate

ChemBase ID: 107588
Molecular Formular: C44H43AlCaO30
Molecular Mass: 1118.853758
Monoisotopic Mass: 1118.12804459
SMILES and InChIs

SMILES:
O.O.O.[Ca+2].Cc1c2C(=O)c3c(O)c([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c([O-])c(O[Al](O)Oc4c([O-])c([C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c5c4C(=O)c4cc(O)c(C(=O)O)c(C)c4C5=O)c3C(=O)c2cc(O)c1C(=O)O
Canonical SMILES:
OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c([O-])c(O[Al](Oc2c([O-])c([C@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)c(c3c2C(=O)c2cc(O)c(c(c2C3=O)C)C(=O)O)O)O)c2c(c1O)C(=O)c1c(C2=O)cc(c(c1C)C(=O)O)O.O.O.O.[Ca+2]
InChI:
InChI=1S/2C22H20O13.Al.Ca.4H2O/c2*1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21;;;;;;/h2*2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34);;;4*1H2/q;;+3;+2;;;;/p-5/t2*7-,14-,19+,20-,21-;;;;;;/m11....../s1
InChIKey:
LKLFEXHJCKYXIF-YWNQXZAMSA-I

Cite this record

CBID:107588 http://www.chembase.cn/molecule-107588.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
calcium 6-carboxy-1-{[({6-carboxy-4,7-dihydroxy-5-methyl-2-oxido-9,10-dioxo-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-1-yl}oxy)(hydroxy)alumanyl]oxy}-4,7-dihydroxy-5-methyl-9,10-dioxo-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-2-olate trihydrate
IUPAC Traditional name
calcium(2+) 6-carboxy-1-{[({6-carboxy-4,7-dihydroxy-5-methyl-2-oxido-9,10-dioxo-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-1-yl}oxy)(hydroxy)alumanyl]oxy}-4,7-dihydroxy-5-methyl-9,10-dioxo-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-olate trihydrate
Synonyms
CARMINE NACARAT
CAS Number
1390-65-4
PubChem SID
162093667
PubChem CID
54716691

DATA SOURCES

DATA SOURCES

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MP Biomedicals
05204260 external link Add to cart Please log in.
Data Source Data ID
PubChem 54716691 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9161651  H Acceptors 27 
H Donor 15  LogD (pH = 5.5) -7.282698 
LogD (pH = 7.4) -9.021521  Log P -0.9956 
Molar Refractivity 250.217 cm3 Polarizability 89.6126 Å3
Polar Surface Area 488.91 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05204260 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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