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9-({4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-{[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl}oxan-2-yl]-3-methylbutanoyl}oxy)nonanoic acid
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ChemBase ID:
167686
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Molecular Formular:
C26H46O9
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Molecular Mass:
502.63804
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Monoisotopic Mass:
502.31418305
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SMILES and InChIs
SMILES:
[C@@H]([C@@H]([C@H]1[C@H](C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)CC(CC(=O)OCCCCCCCCC(=O)O)C)O1)C)(C)O
Canonical SMILES:
CC(C[C@@H]1OC[C@@H]([C@H]([C@H]1O)O)C[C@@H]1O[C@H]1[C@H]([C@@H](O)C)C)CC(=O)OCCCCCCCCC(=O)O
InChI:
InChI=1S/C26H46O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h16-21,24-27,31-32H,4-15H2,1-3H3,(H,28,29)/t16?,17-,18-,19-,20-,21-,24+,25-,26-/m0/s1
InChIKey:
BLLCNILVBRPJAH-OAOSLEDJSA-N
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Cite this record
CBID:167686 http://www.chembase.cn/molecule-167686.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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9-({4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-{[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl}oxan-2-yl]-3-methylbutanoyl}oxy)nonanoic acid
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IUPAC Traditional name
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9-({4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-{[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl}oxan-2-yl]-3-methylbutanoyl}oxy)nonanoic acid
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Synonyms
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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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4.8340716
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H Acceptors
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8
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H Donor
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4
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LogD (pH = 5.5)
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1.5136268
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LogD (pH = 7.4)
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-0.25844407
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Log P
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2.2638266
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Molar Refractivity
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128.5674 cm3
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Polarizability
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51.78329 Å3
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Polar Surface Area
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146.05 Å2
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Rotatable Bonds
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18
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent