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354553-35-8 molecular structure
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(10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),2,5,7,9(27),13,15,17(26),21,23-decaene-7,15,23-triol

ChemBase ID: 304159
Molecular Formular: C42H28O9
Molecular Mass: 676.66632
Monoisotopic Mass: 676.17333248
SMILES and InChIs

SMILES:
c12c3[C@H](c4c5[C@@H](c6c7c1c(oc7cc(c6)O)c1ccc(cc1)O)[C@@H](Oc5cc(c4)O)c1ccc(cc1)O)[C@H](Oc3cc(c2)O)c1ccc(cc1)O
Canonical SMILES:
Oc1ccc(cc1)[C@H]1Oc2c3[C@@H]1c1cc(O)cc4c1[C@H]([C@@H](O4)c1ccc(cc1)O)c1c4c(c3cc(c2)O)c(oc4cc(c1)O)c1ccc(cc1)O
InChI:
InChI=1S/C42H28O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-38,40-41,43-48H/t37-,38+,40+,41-/m1/s1
InChIKey:
ULEJGXIKBFHUOY-PIQPXYRBSA-N

Cite this record

CBID:304159 http://www.chembase.cn/molecule-304159.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),2,5,7,9(27),13,15,17(26),21,23-decaene-7,15,23-triol
IUPAC Traditional name
(10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),2,5,7,9(27),13,15,17(26),21,23-decaene-7,15,23-triol
Synonyms
Caraphenol A
CAS Number
354553-35-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00255
Data Source Data ID Price
BioBioPha
BBP00255 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.541709  H Acceptors
H Donor LogD (pH = 5.5) 7.88226 
LogD (pH = 7.4) 7.851734  Log P 7.882652 
Molar Refractivity 188.1208 cm3 Polarizability 75.38427 Å3
Polar Surface Area 152.98 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Solid expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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