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6519-26-2 molecular structure
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methyl (2R)-2-[(2S,4S,5R)-5-ethyl-7,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-4-yl]-3-hydroxypropanoate

ChemBase ID: 304564
Molecular Formular: C21H28N2O3
Molecular Mass: 356.45862
Monoisotopic Mass: 356.20999277
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1c([nH]2)[C@H]2N(CC1)C[C@@H]([C@H](C2)[C@H](CO)C(=O)OC)CC
Canonical SMILES:
CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1[C@@H](C(=O)OC)CO)[nH]c1c3cccc1
InChI:
InChI=1S/C21H28N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h4-7,13,16-17,19,22,24H,3,8-12H2,1-2H3/t13-,16-,17-,19-/m0/s1
InChIKey:
UHOKSUGCIDKRQZ-UHEFJODHSA-N

Cite this record

CBID:304564 http://www.chembase.cn/molecule-304564.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2R)-2-[(2S,4S,5R)-5-ethyl-7,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-4-yl]-3-hydroxypropanoate
IUPAC Traditional name
methyl (2R)-2-[(2S,4S,5R)-5-ethyl-7,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-4-yl]-3-hydroxypropanoate
Synonyms
(16R)-Dihydrositsirikine
CAS Number
6519-26-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00794
Data Source Data ID Price
BioBioPha
BBP00794 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.193964  H Acceptors
H Donor LogD (pH = 5.5) 0.46340698 
LogD (pH = 7.4) 2.1238382  Log P 2.512424 
Molar Refractivity 101.6924 cm3 Polarizability 40.847477 Å3
Polar Surface Area 65.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

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PATENTS

PATENTS

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