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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
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ChemBase ID:
305060
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Molecular Formular:
C30H47NO3
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Molecular Mass:
469.69908
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Monoisotopic Mass:
469.35559437
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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
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Cite this record
CBID:305060 http://www.chembase.cn/molecule-305060.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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18.839853
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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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2.130228
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LogD (pH = 7.4)
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2.16616
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Log P
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5.6311436
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Molar Refractivity
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134.1812 cm3
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Polarizability
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53.864765 Å3
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Polar Surface Area
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38.77 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent