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(1R,2R,3S,6R)-6-{[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl]amino}-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
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ChemBase ID:
125585
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Molecular Formular:
C14H25NO8
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Molecular Mass:
335.3502
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Monoisotopic Mass:
335.15801677
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SMILES and InChIs
SMILES:
O[C@@H]1[C@@H](O)[C@H](N[C@@H]2C=C(CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]1OC)C
Canonical SMILES:
CO[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)N[C@@H]1C=C(CO)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C14H25NO8/c1-5-8(11(19)13(21)14(22-2)23-5)15-7-3-6(4-16)9(17)12(20)10(7)18/h3,5,7-21H,4H2,1-2H3/t5-,7-,8-,9+,10-,11+,12-,13-,14+/m1/s1
InChIKey:
KFHKERRGDZTZQJ-HHHVGSORSA-N
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Cite this record
CBID:125585 http://www.chembase.cn/molecule-125585.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,2R,3S,6R)-6-{[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl]amino}-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
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IUPAC Traditional name
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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Chemspider ID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.2364
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H Acceptors
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9
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H Donor
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7
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LogD (pH = 5.5)
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-4.9655914
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LogD (pH = 7.4)
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-3.584448
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Log P
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-3.4297612
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Molar Refractivity
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77.527 cm3
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Polarizability
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31.666378 Å3
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Polar Surface Area
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151.87 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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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Density
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1.488 g/mL
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Show
data source
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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent