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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
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ChemBase ID:
306313
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Molecular Formular:
C40H42O14
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Molecular Mass:
746.75308
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Monoisotopic Mass:
746.25745602
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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
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Cite this record
CBID:306313 http://www.chembase.cn/molecule-306313.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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(+/-)-Bis-5,5-nortrachelogenin
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Bis-5,5-nortrachelogenin
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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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9.040902
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H Acceptors
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12
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H Donor
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6
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LogD (pH = 5.5)
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4.533869
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LogD (pH = 7.4)
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4.5241823
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Log P
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4.533993
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Molar Refractivity
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193.2574 cm3
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Polarizability
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76.44132 Å3
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Polar Surface Area
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210.9 Å2
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Rotatable Bonds
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13
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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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Powder
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Show
data source
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Optical Rotation
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0
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent