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5058-45-7 molecular structure
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21-hydroxy-16,17-dimethoxy-5,7-dioxa-13$l^{5}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-13-ylium

ChemBase ID: 112125
Molecular Formular: C20H18NO5+
Molecular Mass: 352.36062
Monoisotopic Mass: 352.11849768
SMILES and InChIs

SMILES:
COc1c(OC)c2c(cc1)c(O)c1c3cc4c(OCO4)cc3CC[n+]1c2
Canonical SMILES:
COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2O)cc1c(c3)OCO1
InChI:
InChI=1S/C20H17NO5/c1-23-15-4-3-12-14(20(15)24-2)9-21-6-5-11-7-16-17(26-10-25-16)8-13(11)18(21)19(12)22/h3-4,7-9H,5-6,10H2,1-2H3/p+1
InChIKey:
WPQJUYMGQNBENF-UHFFFAOYSA-O

Cite this record

CBID:112125 http://www.chembase.cn/molecule-112125.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
21-hydroxy-16,17-dimethoxy-5,7-dioxa-13$l^{5}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-13-ylium
IUPAC Traditional name
21-hydroxy-16,17-dimethoxy-5,7-dioxa-13$l^{5}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-13-ylium
Synonyms
NEOOXYBERBERINE
CAS Number
5058-45-7
PubChem SID
162097278
PubChem CID
3620787

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05222662 external link Add to cart Please log in.
Data Source Data ID
PubChem 3620787 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.5933805  H Acceptors
H Donor LogD (pH = 5.5) -1.5879611 
LogD (pH = 7.4) -1.6651937  Log P -1.5868776 
Molar Refractivity 95.5042 cm3 Polarizability 39.044228 Å3
Polar Surface Area 61.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05222662 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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