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131-03-3 molecular structure
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methyl (1S,15S,18S,19S,20S)-18-hydroxy-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-19-carboxylate

ChemBase ID: 129239
Molecular Formular: C21H26N2O3
Molecular Mass: 354.44274
Monoisotopic Mass: 354.1943427
SMILES and InChIs

SMILES:
COC(=O)[C@H]1[C@H]2C[C@H]3c4c(CCN3C[C@H]2CC[C@@H]1O)c1ccccc1[nH]4
Canonical SMILES:
COC(=O)[C@@H]1[C@@H](O)CC[C@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1
InChI:
InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1
InChIKey:
BLGXFZZNTVWLAY-DIRVCLHFSA-N

Cite this record

CBID:129239 http://www.chembase.cn/molecule-129239.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (1S,15S,18S,19S,20S)-18-hydroxy-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-19-carboxylate
IUPAC Traditional name
rauwolscine
Synonyms
Rauwolscine
α-Yohimbine
CAS Number
131-03-3
PubChem SID
162223533
PubChem CID
643606
CHEBI ID
48562
CHEMBL
10347
Chemspider ID
558737
IUPHAR ligand ID
136
Wikipedia Title
Rauwolscine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
BioBioPha
BBP00676 Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.676982  H Acceptors
H Donor LogD (pH = 5.5) 0.09948015 
LogD (pH = 7.4) 1.7400687  Log P 2.0986583 
Molar Refractivity 99.631 cm3 Polarizability 40.114906 Å3
Polar Surface Area 65.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Pharmacology Properties Bioassay(PubChem)
Apperance
Powder expand Show data source
Admin Routes
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Legal Status
Uncontrolled expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

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