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51666-26-3 molecular structure
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(1S,8R,16R)-4,5,16-trimethoxy-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2,4,6,12,14-pentaen-8-ol

ChemBase ID: 304924
Molecular Formular: C19H23NO4
Molecular Mass: 329.39022
Monoisotopic Mass: 329.16270822
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)[C@H](CN1[C@@]32C[C@H](C=CC3=CC1)OC)O)OC)OC
Canonical SMILES:
CO[C@H]1C=CC2=CCN3[C@]2(C1)c1cc(OC)c(cc1[C@H](C3)O)OC
InChI:
InChI=1S/C19H23NO4/c1-22-13-5-4-12-6-7-20-11-16(21)14-8-17(23-2)18(24-3)9-15(14)19(12,20)10-13/h4-6,8-9,13,16,21H,7,10-11H2,1-3H3/t13-,16-,19-/m0/s1
InChIKey:
QWWCVLZNFFVFTR-AXHNFQJDSA-N

Cite this record

CBID:304924 http://www.chembase.cn/molecule-304924.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,8R,16R)-4,5,16-trimethoxy-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2,4,6,12,14-pentaen-8-ol
IUPAC Traditional name
(1S,8R,16R)-4,5,16-trimethoxy-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2,4,6,12,14-pentaen-8-ol
Synonyms
a stereoisomer of erythrartine !?
Erythrartine
CAS Number
51666-26-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01269
Data Source Data ID Price
BioBioPha
BBP01269 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.988007  H Acceptors
H Donor LogD (pH = 5.5) -1.751478 
LogD (pH = 7.4) -0.0038591968  Log P 1.1405531 
Molar Refractivity 93.6467 cm3 Polarizability 35.78009 Å3
Polar Surface Area 51.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
97.5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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