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(1'R,2S,2'R,3'S,7'R,9'R,10'R)-3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-10'-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-4'-one
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ChemBase ID:
157468
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Molecular Formular:
C21H30O11
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Molecular Mass:
458.4563
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Monoisotopic Mass:
458.17881178
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SMILES and InChIs
SMILES:
CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]1(C[C@H]([C@H]([C@]31CO3)O2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)CO
Canonical SMILES:
OC[C@H]1O[C@@H](O[C@@H]2C[C@]3([C@]4([C@@H]2O[C@H]2[C@]3(CO)[C@H](O)C(=O)C(=C2)C)OC4)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C21H30O11/c1-8-3-11-20(6-23,16(28)12(8)24)19(2)4-9(17(32-11)21(19)7-29-21)30-18-15(27)14(26)13(25)10(5-22)31-18/h3,9-11,13-18,22-23,25-28H,4-7H2,1-2H3/t9-,10-,11-,13-,14+,15-,16-,17-,18-,19-,20-,21+/m1/s1
InChIKey:
PUMXWMGECQIOGB-SMSDQXDJSA-N
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Cite this record
CBID:157468 http://www.chembase.cn/molecule-157468.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1'R,2S,2'R,3'S,7'R,9'R,10'R)-3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-10'-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-4'-one
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IUPAC Traditional name
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(1'R,2S,2'R,3'S,7'R,9'R,10'R)-3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-10'-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-4'-one
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Synonyms
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Deoxynivalenol 3-glucoside solution
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脱氧雪腐镰刀菌烯醇-3-葡萄糖苷 溶液
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CAS Number
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EC Number
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MDL Number
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Beilstein Number
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PubChem SID
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PubChem CID
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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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12.100976
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H Acceptors
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11
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H Donor
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6
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LogD (pH = 5.5)
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-2.7395327
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LogD (pH = 7.4)
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-2.7395413
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Log P
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-2.7395325
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Molar Refractivity
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104.0339 cm3
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Polarizability
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42.42558 Å3
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Polar Surface Area
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178.67 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent