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(12R)-15-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
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ChemBase ID:
304122
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Molecular Formular:
C19H19NO3
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Molecular Mass:
309.35906
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Monoisotopic Mass:
309.13649347
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SMILES and InChIs
SMILES:
c12c(c3c4c(c1)CCN([C@@H]4Cc1c3cccc1OC)C)OCO2
Canonical SMILES:
COc1cccc2c1C[C@H]1N(C)CCc3c1c2c1OCOc1c3
InChI:
InChI=1S/C19H19NO3/c1-20-7-6-11-8-16-19(23-10-22-16)18-12-4-3-5-15(21-2)13(12)9-14(20)17(11)18/h3-5,8,14H,6-7,9-10H2,1-2H3/t14-/m1/s1
InChIKey:
UEAPAHNNFSZHMW-CQSZACIVSA-N
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Cite this record
CBID:304122 http://www.chembase.cn/molecule-304122.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(12R)-15-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
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IUPAC Traditional name
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(12R)-15-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
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Synonyms
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8-Methoxy-1,2-methylenedioxyaporphine
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Stephanine
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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1.4683057
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LogD (pH = 7.4)
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2.9558592
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Log P
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3.1669743
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Molar Refractivity
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88.2564 cm3
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Polarizability
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35.385197 Å3
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Polar Surface Area
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30.93 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Product Information
Bioassay(PubChem)
Apperance
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Oil
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Show
data source
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Purity
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98.0
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent