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(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-[(4-methylpiperidin-1-yl)methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
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ChemBase ID:
200147
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Molecular Formular:
C21H33NO3
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Molecular Mass:
347.49162
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Monoisotopic Mass:
347.24604392
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SMILES and InChIs
SMILES:
[C@@H]12[C@@]34[C@H](C(C(=O)O3)CN3CCC(CC3)C)CC[C@H]([C@@H]4CC[C@]2(O1)C)C
Canonical SMILES:
CC1CCN(CC1)CC1C(=O)O[C@@]23[C@H]1CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C
InChI:
InChI=1S/C21H33NO3/c1-13-7-10-22(11-8-13)12-15-17-5-4-14(2)16-6-9-20(3)19(25-20)21(16,17)24-18(15)23/h13-17,19H,4-12H2,1-3H3/t14-,15?,16+,17+,19-,20-,21-/m1/s1
InChIKey:
AHWYTPJLSKLEDB-POPZQTFWSA-N
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Cite this record
CBID:200147 http://www.chembase.cn/molecule-200147.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-[(4-methylpiperidin-1-yl)methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
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IUPAC Traditional name
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(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-[(4-methylpiperidin-1-yl)methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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-0.08987241
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LogD (pH = 7.4)
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1.2613055
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Log P
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3.271218
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Molar Refractivity
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96.1202 cm3
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Polarizability
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38.74728 Å3
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Polar Surface Area
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42.07 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
Product Information
Bioassay(PubChem)
Classification
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Rare Derivatives of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent