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14694-15-6 molecular structure
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1-{1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl}-3-[(3S,7R)-1-methyl-14-(propan-2-yl)-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecan-2-yl]propan-1-one

ChemBase ID: 305060
Molecular Formular: C30H47NO3
Molecular Mass: 469.69908
Monoisotopic Mass: 469.35559437
SMILES and InChIs

SMILES:
C1(CCC2(C3(C1N1CC2CC[C@@]21[C@H]3CCC2)CCC(=O)C1(COC2(OC1CC2)C)C)C)C(C)C
Canonical SMILES:
CC(C1CCC2(C3(C1N1CC2CC[C@@]21[C@H]3CCC2)CCC(=O)C1(C)COC2(OC1CC2)C)C)C
InChI:
InChI=1S/C30H47NO3/c1-19(2)21-9-13-27(4)20-8-15-29-12-6-7-22(29)30(27,25(21)31(29)17-20)16-10-23(32)26(3)18-33-28(5)14-11-24(26)34-28/h19-22,24-25H,6-18H2,1-5H3/t20?,21?,22-,24?,25?,26?,27?,28?,29-,30?/m1/s1
InChIKey:
REKWVHVBDQXQLB-JDOSTABXSA-N

Cite this record

CBID:305060 http://www.chembase.cn/molecule-305060.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl}-3-[(3S,7R)-1-methyl-14-(propan-2-yl)-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecan-2-yl]propan-1-one
IUPAC Traditional name
1-{1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl}-3-[(3S,7R)-14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecan-2-yl]propan-1-one
Synonyms
Codaphniphylline
CAS Number
14694-15-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01442
Data Source Data ID Price
BioBioPha
BBP01442 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.839853  H Acceptors
H Donor LogD (pH = 5.5) 2.130228 
LogD (pH = 7.4) 2.16616  Log P 5.6311436 
Molar Refractivity 134.1812 cm3 Polarizability 53.864765 Å3
Polar Surface Area 38.77 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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