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1253740-09-8 molecular structure
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1-{17-hydroxy-18-methoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1,3,8,10,12,14(19),15,17-octaen-20-yl}propan-2-one

ChemBase ID: 305366
Molecular Formular: C23H21NO5
Molecular Mass: 391.41654
Monoisotopic Mass: 391.14197278
SMILES and InChIs

SMILES:
c1c2c(c3c(c1)cc1c(c3)OCO1)N(C(c1c2ccc(c1OC)O)CC(=O)C)C
Canonical SMILES:
COc1c(O)ccc2c1C(CC(=O)C)N(C)c1c2ccc2c1cc1OCOc1c2
InChI:
InChI=1S/C23H21NO5/c1-12(25)8-17-21-14(6-7-18(26)23(21)27-3)15-5-4-13-9-19-20(29-11-28-19)10-16(13)22(15)24(17)2/h4-7,9-10,17,26H,8,11H2,1-3H3
InChIKey:
UTNGZOZDCCIQFH-UHFFFAOYSA-N

Cite this record

CBID:305366 http://www.chembase.cn/molecule-305366.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{17-hydroxy-18-methoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1,3,8,10,12,14(19),15,17-octaen-20-yl}propan-2-one
IUPAC Traditional name
1-{17-hydroxy-18-methoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1,3,8,10,12,14(19),15,17-octaen-20-yl}propan-2-one
Synonyms
6-Acetonyl-N-methyl-dihydrodecarine
CAS Number
1253740-09-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01836
Data Source Data ID Price
BioBioPha
BBP01836 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.775777  H Acceptors
H Donor LogD (pH = 5.5) 3.7354708 
LogD (pH = 7.4) 3.733791  Log P 3.7356045 
Molar Refractivity 108.8439 cm3 Polarizability 44.048473 Å3
Polar Surface Area 68.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Yellow powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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