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610757-17-0 molecular structure
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5-[(2S,3S)-4-[(2S,3S)-5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

ChemBase ID: 129961
Molecular Formular: C42H32O9
Molecular Mass: 680.69808
Monoisotopic Mass: 680.2046326
SMILES and InChIs

SMILES:
Oc1cc(/C=C/c2ccc3O[C@H](c4ccc(O)cc4)[C@@H](c4cc(O)cc5c4[C@H](c4cc(O)cc(O)c4)[C@@H](c4ccc(O)cc4)O5)c3c2)cc(O)c1
Canonical SMILES:
Oc1cc2O[C@@H]([C@H](c2c(c1)[C@@H]1[C@H](Oc2c1cc(/C=C/c1cc(O)cc(c1)O)cc2)c1ccc(cc1)O)c1cc(O)cc(c1)O)c1ccc(cc1)O
InChI:
InChI=1S/C42H32O9/c43-27-8-4-24(5-9-27)41-38(26-16-31(47)19-32(48)17-26)40-35(20-33(49)21-37(40)51-41)39-34-15-22(1-2-23-13-29(45)18-30(46)14-23)3-12-36(34)50-42(39)25-6-10-28(44)11-7-25/h1-21,38-39,41-49H/b2-1+/t38-,39+,41+,42+/m0/s1
InChIKey:
BDJSWDYSJPVUJA-DVYDPXLZSA-N

Cite this record

CBID:129961 http://www.chembase.cn/molecule-129961.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(2S,3S)-4-[(2S,3S)-5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
IUPAC Traditional name
trans-diptoindonesin B
Synonyms
Trans-Diptoindonesin B
CAS Number
610757-17-0
PubChem SID
162224247
PubChem CID
643710
641676
Wikipedia Title
Trans-Diptoindonesin_B

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.629951  H Acceptors
H Donor LogD (pH = 5.5) 8.518278 
LogD (pH = 7.4) 8.493337  Log P 8.518598 
Molar Refractivity 192.6235 cm3 Polarizability 73.19667 Å3
Polar Surface Area 160.07 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

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