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870480-56-1 molecular structure
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(3S,4S)-3-hydroxy-4-{[4-hydroxy-3-(2-hydroxy-5-{[(3S,4S)-4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}-3-methoxyphenyl)-5-methoxyphenyl]methyl}-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

ChemBase ID: 306313
Molecular Formular: C40H42O14
Molecular Mass: 746.75308
Monoisotopic Mass: 746.25745602
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C[C@@]1([C@@H](Cc2cc(c(c(c2)OC)O)c2c(c(cc(c2)C[C@@H]2[C@@](Cc3ccc(c(c3)OC)O)(C(=O)OC2)O)OC)O)COC1=O)O)O)OC
Canonical SMILES:
COc1cc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(c(c2)OC)O)cc(c1O)c1cc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(c(c2)OC)O)cc(c1O)OC
InChI:
InChI=1S/C40H42O14/c1-49-31-13-21(5-7-29(31)41)17-39(47)25(19-53-37(39)45)9-23-11-27(35(43)33(15-23)51-3)28-12-24(16-34(52-4)36(28)44)10-26-20-54-38(46)40(26,48)18-22-6-8-30(42)32(14-22)50-2/h5-8,11-16,25-26,41-44,47-48H,9-10,17-20H2,1-4H3/t25-,26-,39-,40-/m0/s1
InChIKey:
UFFFFORCHIKZSY-YSECKRNDSA-N

Cite this record

CBID:306313 http://www.chembase.cn/molecule-306313.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4S)-3-hydroxy-4-{[4-hydroxy-3-(2-hydroxy-5-{[(3S,4S)-4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}-3-methoxyphenyl)-5-methoxyphenyl]methyl}-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
IUPAC Traditional name
(3S,4S)-3-hydroxy-4-{[4-hydroxy-3-(2-hydroxy-5-{[(3S,4S)-4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}-3-methoxyphenyl)-5-methoxyphenyl]methyl}-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Synonyms
(+/-)-Bis-5,5-nortrachelogenin
Bis-5,5-nortrachelogenin
CAS Number
870480-56-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP03125
Data Source Data ID Price
BioBioPha
BBP03125 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.040902  H Acceptors 12 
H Donor LogD (pH = 5.5) 4.533869 
LogD (pH = 7.4) 4.5241823  Log P 4.533993 
Molar Refractivity 193.2574 cm3 Polarizability 76.44132 Å3
Polar Surface Area 210.9 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Powder expand Show data source
Optical Rotation
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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