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80943-41-5 molecular structure
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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

ChemBase ID: 125585
Molecular Formular: C14H25NO8
Molecular Mass: 335.3502
Monoisotopic Mass: 335.15801677
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

Cite this record

CBID:125585 http://www.chembase.cn/molecule-125585.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(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
IUPAC Traditional name
acarviosin
Synonyms
Acarviosin
CAS Number
80943-41-5
PubChem SID
162219935
PubChem CID
3083346
Chemspider ID
2340579
Wikipedia Title
Acarviosin

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.2364  H Acceptors
H Donor LogD (pH = 5.5) -4.9655914 
LogD (pH = 7.4) -3.584448  Log P -3.4297612 
Molar Refractivity 77.527 cm3 Polarizability 31.666378 Å3
Polar Surface Area 151.87 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Density
1.488 g/mL expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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