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222846-33-5 molecular structure
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2-(3,5-dihydroxyphenyl)-3-[(5-{[(2S,4R,5R,6S)-6-{[2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

ChemBase ID: 129496
Molecular Formular: C42H42O22
Molecular Mass: 898.76968
Monoisotopic Mass: 898.21677298
SMILES and InChIs

SMILES:
CC1C(C(C(C(O1)OC1C(Oc2cc(cc(c2C1=O)O)O)c1cc(cc(c1)O)O)O)O)OC[C@H]1C([C@H]([C@H]([C@@H](O1)OC1C(Oc2cc(cc(c2C1=O)O)O)c1cc(cc(c1)O)O)O)O)O
Canonical SMILES:
Oc1cc(O)c2c(c1)OC(C(C2=O)OC1OC(C)C(C(C1O)O)OC[C@@H]1O[C@@H](OC2C(Oc3c(C2=O)c(O)cc(c3)O)c2cc(O)cc(c2)O)[C@@H]([C@@H](C1O)O)O)c1cc(O)cc(c1)O
InChI:
InChI=1S/C42H42O22/c1-13-36(33(55)35(57)41(59-13)63-39-30(52)27-22(49)8-20(47)10-24(27)60-37(39)14-2-16(43)6-17(44)3-14)58-12-26-29(51)32(54)34(56)42(62-26)64-40-31(53)28-23(50)9-21(48)11-25(28)61-38(40)15-4-18(45)7-19(46)5-15/h2-11,13,26,29,32-51,54-57H,12H2,1H3/t13?,26-,29?,32+,33?,34+,35?,36?,37?,38?,39?,40?,41?,42-/m0/s1
InChIKey:
YQNGUELNPKCVHT-XMPUZTMESA-N

Cite this record

CBID:129496 http://www.chembase.cn/molecule-129496.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,5-dihydroxyphenyl)-3-[(5-{[(2S,4R,5R,6S)-6-{[2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC Traditional name
smitilbin
Synonyms
Isoastilbin B
Smitilbin
CAS Number
222846-33-5
PubChem SID
162223789
PubChem CID
9889962
57262904
Wikipedia Title
Smitilbin

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 2.2997108  Molar Refractivity 208.9906 cm3
Polarizability 82.761566 Å3 Polar Surface Area 361.74 Å2
Rotatable Bonds Lipinski's Rule of Five false 
Acid pKa 7.489975  H Acceptors 22 
H Donor 13  LogD (pH = 5.5) 2.2953088 
LogD (pH = 7.4) 2.0009112 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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