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50656-92-3 molecular structure
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methyl (1R,12S,19R)-12-[(1R)-1-hydroxyethyl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

ChemBase ID: 304756
Molecular Formular: C22H26N2O4
Molecular Mass: 382.45284
Monoisotopic Mass: 382.18925732
SMILES and InChIs

SMILES:
c1c(cc2c(c1)[C@@]13C(=C(C[C@]4([C@@H]1N(CC=C4)CC3)[C@@H](C)O)C(=O)OC)N2)OC
Canonical SMILES:
COc1ccc2c(c1)NC1=C(C[C@]3([C@H]4[C@@]21CCN4CC=C3)[C@H](O)C)C(=O)OC
InChI:
InChI=1S/C22H26N2O4/c1-13(25)21-7-4-9-24-10-8-22(20(21)24)16-6-5-14(27-2)11-17(16)23-18(22)15(12-21)19(26)28-3/h4-7,11,13,20,23,25H,8-10,12H2,1-3H3/t13-,20+,21+,22+/m1/s1
InChIKey:
ASAFZNAXYPDIJR-MCLJMYSDSA-N

Cite this record

CBID:304756 http://www.chembase.cn/molecule-304756.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (1R,12S,19R)-12-[(1R)-1-hydroxyethyl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
IUPAC Traditional name
methyl (1R,12S,19R)-12-[(1R)-1-hydroxyethyl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
Synonyms
Vandrikidine
CAS Number
50656-92-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01026
Data Source Data ID Price
BioBioPha
BBP01026 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.563835  H Acceptors
H Donor LogD (pH = 5.5) -1.8094686 
LogD (pH = 7.4) -0.07157659  Log P 1.1213814 
Molar Refractivity 109.3035 cm3 Polarizability 41.121357 Å3
Polar Surface Area 71.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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