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138182-20-4 molecular structure
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cyclohexanaminium (2S,3S,4S,5R,6S)-6-[(6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate

ChemBase ID: 295666
Molecular Formular: C20H27ClN2O7
Molecular Mass: 442.89058
Monoisotopic Mass: 442.15067889
SMILES and InChIs

SMILES:
c1cc2c(cc1Cl)[nH]cc2O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O.C1CCC(CC1)[NH3+]
Canonical SMILES:
[O-]C(=O)[C@H]1O[C@@H](Oc2c[nH]c3c2ccc(c3)Cl)[C@@H]([C@H]([C@@H]1O)O)O.[NH3+]C1CCCCC1
InChI:
InChI=1S/C14H14ClNO7.C6H13N/c15-5-1-2-6-7(3-5)16-4-8(6)22-14-11(19)9(17)10(18)12(23-14)13(20)21;7-6-4-2-1-3-5-6/h1-4,9-12,14,16-19H,(H,20,21);6H,1-5,7H2/t9-,10-,11+,12-,14+;/m0./s1
InChIKey:
CGXWVPSZSVEFAI-CYRSAHDMSA-N

Cite this record

CBID:295666 http://www.chembase.cn/molecule-295666.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyclohexanaminium (2S,3S,4S,5R,6S)-6-[(6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate
IUPAC Traditional name
cyclohexylammonium ion (2S,3S,4S,5R,6S)-6-[(6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate
Synonyms
Salmon-glcA
6-Chloro-3-indolyl-beta-D-glucuronide cyclohexylammonium salt
6-氯-3-吲哚基-β-D-葡萄糖醛酸苷环己基铵盐
CAS Number
138182-20-4
MDL Number
MFCD00153940
PubChem SID
180681197
PubChem CID
71307265

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 71307265 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.376503  H Acceptors
H Donor LogD (pH = 5.5) -1.6853322 
LogD (pH = 7.4) -2.9840488  Log P 0.4246936 
Molar Refractivity 86.7791 cm3 Polarizability 31.531809 Å3
Polar Surface Area 135.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Moisture Sensitive expand Show data source
TSCA Listed
expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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