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483-09-0 molecular structure
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methyl (1R,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: 304350
Molecular Formular: C21H26N2O3
Molecular Mass: 354.44274
Monoisotopic Mass: 354.1943427
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1c([nH]2)[C@@H]2N(CC1)C[C@@H]1[C@H](C2)[C@@H]([C@H](CC1)O)C(=O)OC
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-RIEHRDFOSA-N

Cite this record

CBID:304350 http://www.chembase.cn/molecule-304350.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (1R,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
methyl (1R,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
Synonyms
3-Epi-α-yohimbine
Isorauhimbine
CAS Number
483-09-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00510
Data Source Data ID Price
BioBioPha
BBP00510 Please log in.
Data Source Data ID

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 Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

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PATENTS

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