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37248-47-8 molecular structure
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(2R,3R,4S,5S,6R)-2-{[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

ChemBase ID: 130112
Molecular Formular: C20H35NO13
Molecular Mass: 497.4908
Monoisotopic Mass: 497.21084019
SMILES and InChIs

SMILES:
OCC1=C[C@H](N[C@H]2C[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Canonical SMILES:
OC[C@H]1C[C@H](N[C@H]2C=C(CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI:
InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8+,9+,10-,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1
InChIKey:
JARYYMUOCXVXNK-IMTORBKUSA-N

Cite this record

CBID:130112 http://www.chembase.cn/molecule-130112.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4S,5S,6R)-2-{[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC Traditional name
validamycin
Synonyms
Validamycin A
Valimon
Validacin
Validamycin
CAS Number
37248-47-8
PubChem SID
162224397
PubChem CID
20055064
CHEMBL
520780
Chemspider ID
16736085
Wikipedia Title
Validamycin

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.081264  H Acceptors 14 
H Donor 12  LogD (pH = 5.5) -8.828475 
LogD (pH = 7.4) -7.2384343  Log P -6.9322605 
Molar Refractivity 110.4709 cm3 Polarizability 45.32841 Å3
Polar Surface Area 253.02 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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