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60529-33-1 molecular structure
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1,8-dihydroxy-3-methyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-9,10-dihydroanthracene-9,10-dione

ChemBase ID: 107274
Molecular Formular: C21H20O9
Molecular Mass: 416.3781
Monoisotopic Mass: 416.11073222
SMILES and InChIs

SMILES:
CC1OC(Oc2cc(O)c3C(=O)c4c(O)cc(C)cc4C(=O)c3c2)C(O)C(O)C1O
Canonical SMILES:
OC1C(OC(C(C1O)O)C)Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C
InChI:
InChI=1S/C21H20O9/c1-7-3-10-14(12(22)4-7)18(26)15-11(17(10)25)5-9(6-13(15)23)30-21-20(28)19(27)16(24)8(2)29-21/h3-6,8,16,19-24,27-28H,1-2H3
InChIKey:
DTTVUKLWJFJOHO-UHFFFAOYSA-N

Cite this record

CBID:107274 http://www.chembase.cn/molecule-107274.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,8-dihydroxy-3-methyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-9,10-dihydroanthracene-9,10-dione
IUPAC Traditional name
1,8-dihydroxy-3-methyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]anthracene-9,10-dione
Synonyms
FRANGULIN
CAS Number
60529-33-1
PubChem SID
162093495
PubChem CID
348160

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
MP Biomedicals
05203171 external link Add to cart Please log in.
Data Source Data ID
PubChem 348160 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.061051  H Acceptors
H Donor LogD (pH = 5.5) 2.600155 
LogD (pH = 7.4) 2.5909324  Log P 2.6002734 
Molar Refractivity 102.735596 cm3 Polarizability 39.975468 Å3
Polar Surface Area 153.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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 - 05203171 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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