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(2S,3R,5S)-2-hexyl-3-hydroxy-5-{[(2S)-2-formamido-4-methylpentanoyl]oxy}hexadecanoic acid
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ChemBase ID:
169399
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Molecular Formular:
C29H55NO6
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Molecular Mass:
513.7501
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Monoisotopic Mass:
513.40293849
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SMILES and InChIs
SMILES:
CCCCCCCCCCC[C@@H](C[C@H]([C@H](CCCCCC)C(=O)O)O)OC(=O)[C@H](CC(C)C)NC=O
Canonical SMILES:
CCCCCCCCCCC[C@@H](C[C@H]([C@@H](C(=O)O)CCCCCC)O)OC(=O)[C@H](CC(C)C)NC=O
InChI:
InChI=1S/C29H55NO6/c1-5-7-9-11-12-13-14-15-16-18-24(36-29(35)26(30-22-31)20-23(3)4)21-27(32)25(28(33)34)19-17-10-8-6-2/h22-27,32H,5-21H2,1-4H3,(H,30,31)(H,33,34)/t24-,25-,26-,27+/m0/s1
InChIKey:
FKUNIADJSAJLGB-YIPNQBBMSA-N
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Cite this record
CBID:169399 http://www.chembase.cn/molecule-169399.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3R,5S)-2-hexyl-3-hydroxy-5-{[(2S)-2-formamido-4-methylpentanoyl]oxy}hexadecanoic acid
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IUPAC Traditional name
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(2S,3R,5S)-2-hexyl-3-hydroxy-5-{[(2S)-2-formamido-4-methylpentanoyl]oxy}hexadecanoic acid
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Synonyms
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[2R-[1(S*),2R*,3S*]]-N-Formyl-L-Leucine 1-[3-Carboxy-2-hydroxynonyl]dodecyl Ester
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Orlistat Impurity
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(2S,3R,5S)-5-[(N-Formyl-L-leucyl)oxy]-2-hexyl-3-hydroxyhexadecanoic Acid (Orlistat Impurity)
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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4.465407
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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6.3705397
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LogD (pH = 7.4)
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4.6053624
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Log P
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7.4421067
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Molar Refractivity
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143.4365 cm3
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Polarizability
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57.25109 Å3
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Polar Surface Area
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112.93 Å2
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Rotatable Bonds
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25
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent