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2-(4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy}butanamido)propanoic acid
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ChemBase ID:
210228
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Molecular Formular:
C22H33NO9
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Molecular Mass:
455.49872
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Monoisotopic Mass:
455.21553164
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SMILES and InChIs
SMILES:
C123[C@@H]4O[C@H]([C@@H]([C@@H]1CC[C@H]([C@@H]3CC[C@@](O4)(OO2)C)C)C)OC(=O)CCC(=O)NC(C(=O)O)C
Canonical SMILES:
O=C(NC(C(=O)O)C)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4C2([C@H]([C@H]1C)CC[C@H]4C)OO3
InChI:
InChI=1S/C22H33NO9/c1-11-5-6-15-12(2)19(28-17(25)8-7-16(24)23-13(3)18(26)27)29-20-22(15)14(11)9-10-21(4,30-20)31-32-22/h11-15,19-20H,5-10H2,1-4H3,(H,23,24)(H,26,27)/t11-,12-,13?,14+,15+,19-,20-,21+,22?/m1/s1
InChIKey:
XOGLLGHDZUIKHM-SCDKPMGVSA-N
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Cite this record
CBID:210228 http://www.chembase.cn/molecule-210228.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy}butanamido)propanoic acid
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IUPAC Traditional name
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2-(4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy}butanamido)propanoic acid
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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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3.3472655
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H Acceptors
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8
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H Donor
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2
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LogD (pH = 5.5)
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0.4298201
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LogD (pH = 7.4)
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-0.8479182
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Log P
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2.5677347
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Molar Refractivity
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107.2515 cm3
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Polarizability
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43.817867 Å3
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Polar Surface Area
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129.62 Å2
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Rotatable Bonds
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7
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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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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent