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(1R,4S,5R,8S,10S,12R,13S,14R,17S,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one
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ChemBase ID:
306255
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Molecular Formular:
C22H29NO3
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Molecular Mass:
355.47056
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Monoisotopic Mass:
355.21474379
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SMILES and InChIs
SMILES:
C1C[C@@]2([C@@H]3[C@@]45[C@@H]1O[C@H]2N([C@@H]5C(C3)[C@@]12[C@H]4CC(=O)[C@H](C(=C)[C@H]1O)C2)CC)C
Canonical SMILES:
CCN1[C@@H]2C3C[C@H]4[C@@]2([C@@H]2O[C@@H]1[C@]4(C)CC2)[C@H]1[C@@]23C[C@@H](C(=C)[C@H]2O)C(=O)C1
InChI:
InChI=1S/C22H29NO3/c1-4-23-17-12-7-14-20(3)6-5-16(26-19(20)23)22(14,17)15-8-13(24)11-9-21(12,15)18(25)10(11)2/h11-12,14-19,25H,2,4-9H2,1,3H3/t11?,12?,14-,15-,16+,17-,18-,19+,20-,21+,22+/m1/s1
InChIKey:
YSSPOBAEOOLGAT-OCYIZOJISA-N
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Cite this record
CBID:306255 http://www.chembase.cn/molecule-306255.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,4S,5R,8S,10S,12R,13S,14R,17S,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one
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IUPAC Traditional name
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(1R,4S,5R,8S,10S,12R,13S,14R,17S,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-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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13.679533
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.3234897
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LogD (pH = 7.4)
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1.7059829
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Log P
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1.7138802
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Molar Refractivity
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96.2832 cm3
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Polarizability
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38.82062 Å3
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Polar Surface Area
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49.77 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
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