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1-(1,8-dihydroxy-3-methoxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl)-5-hydroxy-2-methoxy-7-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione
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ChemBase ID:
305779
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Molecular Formular:
C38H32O15
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Molecular Mass:
728.65168
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Monoisotopic Mass:
728.17412032
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SMILES and InChIs
SMILES:
c12c(C(=O)c3c(C1=O)cc(cc3O)C)c(cc(c2c1c(cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)C)OC)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
Canonical SMILES:
OC[C@H]1O[C@@H](Oc2cc(OC)c(c3c2C(=O)c2c(C3=O)cc(cc2O)C)c2c(OC)cc3c(c2O)C(=O)c2c(C3=O)cc(cc2O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C38H32O15/c1-12-5-14-23(17(40)7-12)33(45)25-16(30(14)42)9-19(50-3)27(35(25)47)26-20(51-4)10-21(52-38-37(49)36(48)32(44)22(11-39)53-38)28-29(26)31(43)15-6-13(2)8-18(41)24(15)34(28)46/h5-10,22,32,36-41,44,47-49H,11H2,1-4H3/t22-,32-,36+,37-,38-/m1/s1
InChIKey:
XNVMNQWWYXIURB-HFMXYEJISA-N
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Cite this record
CBID:305779 http://www.chembase.cn/molecule-305779.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(1,8-dihydroxy-3-methoxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl)-5-hydroxy-2-methoxy-7-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione
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IUPAC Traditional name
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1-(1,8-dihydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-2-yl)-5-hydroxy-2-methoxy-7-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione
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Synonyms
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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7.1358976
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H Acceptors
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15
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H Donor
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7
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LogD (pH = 5.5)
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4.680663
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LogD (pH = 7.4)
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4.1201286
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Log P
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4.6905627
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Molar Refractivity
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184.457 cm3
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Polarizability
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71.931046 Å3
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Polar Surface Area
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246.81 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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Orange powder
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent