Home > Compound List > Compound details
22149-28-6 molecular structure
click picture or here to close

methyl (1R,12R,19S)-12-ethyl-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

ChemBase ID: 304748
Molecular Formular: C21H24N2O3
Molecular Mass: 352.42686
Monoisotopic Mass: 352.17869264
SMILES and InChIs

SMILES:
c1c(cc2c(c1)[C@@]13C(=C(C[C@]4([C@@H]1N(CC=C4)CC3)CC)C(=O)OC)N2)O
Canonical SMILES:
COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)C=CCN2CC4)ccc(c3)O
InChI:
InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1
InChIKey:
FXUFRJQCBVSCRZ-ACRUOGEOSA-N

Cite this record

CBID:304748 http://www.chembase.cn/molecule-304748.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (1R,12R,19S)-12-ethyl-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
IUPAC Traditional name
16-hydroxytabersonine
Synonyms
11-Hydroxytabersonine
CAS Number
22149-28-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01014
Data Source Data ID Price
BioBioPha
BBP01014 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.740197  H Acceptors
H Donor LogD (pH = 5.5) -0.88892525 
LogD (pH = 7.4) 0.72636276  Log P 1.9244739 
Molar Refractivity 103.2287 cm3 Polarizability 38.58211 Å3
Polar Surface Area 61.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle