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(5S)-5-methyl-3-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2,5-dihydrofuran-2-one
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ChemBase ID:
125874
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Molecular Formular:
C35H64O7
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Molecular Mass:
596.87846
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Monoisotopic Mass:
596.46520439
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SMILES and InChIs
SMILES:
O=C1O[C@H](C=C1C[C@H](O)CCCCC[C@@H](O)CCCC[C@@H](O)[C@@H]1O[C@@H]([C@H](O)CCCCCCCCCCCC)CC1)C
Canonical SMILES:
CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O
InChI:
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1
InChIKey:
XNODZYPOIPVPRF-CGWDHHCXSA-N
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Cite this record
CBID:125874 http://www.chembase.cn/molecule-125874.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(5S)-5-methyl-3-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2,5-dihydrofuran-2-one
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IUPAC Traditional name
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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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Chemspider ID
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Wikipedia Title
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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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13.851679
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H Acceptors
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6
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H Donor
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4
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LogD (pH = 5.5)
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7.7062545
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LogD (pH = 7.4)
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7.7062545
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Log P
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7.7062545
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Molar Refractivity
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169.3432 cm3
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Polarizability
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67.42755 Å3
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Polar Surface Area
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116.45 Å2
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Rotatable Bonds
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26
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Physical Property
Product Information
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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Purity
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96.0
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Show
data source
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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent