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(1S,11S,13S,14S,15S)-14,15-dimethoxy-20-methyl-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2(10),3,8-trien-16-one
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ChemBase ID:
305561
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Molecular Formular:
C20H23NO6
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Molecular Mass:
373.39972
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Monoisotopic Mass:
373.15253746
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SMILES and InChIs
SMILES:
c12cc3c(cc1OCO2)[C@@H]1C[C@]24[C@]3(CC(=O)[C@@H]([C@]2(O1)OC)OC)CCN4C
Canonical SMILES:
CO[C@H]1C(=O)C[C@@]23[C@@]4([C@]1(OC)O[C@@H](C4)c1c3cc3c(c1)OCO3)N(C)CC2
InChI:
InChI=1S/C20H23NO6/c1-21-5-4-18-8-13(22)17(23-2)20(24-3)19(18,21)9-16(27-20)11-6-14-15(7-12(11)18)26-10-25-14/h6-7,16-17H,4-5,8-10H2,1-3H3/t16-,17-,18-,19-,20+/m0/s1
InChIKey:
QJDYNQYLCIPODD-VYJAJWGXSA-N
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Cite this record
CBID:305561 http://www.chembase.cn/molecule-305561.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,11S,13S,14S,15S)-14,15-dimethoxy-20-methyl-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2(10),3,8-trien-16-one
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IUPAC Traditional name
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(1S,11S,13S,14S,15S)-14,15-dimethoxy-20-methyl-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2(10),3,8-trien-16-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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16.03767
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H Acceptors
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7
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H Donor
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0
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LogD (pH = 5.5)
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-0.14399925
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LogD (pH = 7.4)
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1.3499938
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Log P
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1.5654392
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Molar Refractivity
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93.9211 cm3
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Polarizability
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37.55435 Å3
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Polar Surface Area
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66.46 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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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