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2540-54-7 molecular structure
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1,3-bis({[(9E,12R)-12-hydroxyoctadec-9-enoyl]oxy})propan-2-yl (9E,12R)-12-hydroxyoctadec-9-enoate

ChemBase ID: 130497
Molecular Formular: C57H104O9
Molecular Mass: 933.43026
Monoisotopic Mass: 932.76803491
SMILES and InChIs

SMILES:
O=C(CCCCCCC/C=C/C[C@H](O)CCCCCC)OCC(OC(=O)CCCCCCC/C=C/C[C@H](O)CCCCCC)COC(=O)CCCCCCC/C=C/C[C@H](O)CCCCCC
Canonical SMILES:
CCCCCC[C@H](C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/C[C@@H](CCCCCC)O)COC(=O)CCCCCCC/C=C/C[C@@H](CCCCCC)O)O
InChI:
InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25+,35-26+,36-27+/t51-,52-,53-/m1/s1
InChIKey:
ZEMPKEQAKRGZGQ-ZGLPUVAXSA-N

Cite this record

CBID:130497 http://www.chembase.cn/molecule-130497.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-bis({[(9E,12R)-12-hydroxyoctadec-9-enoyl]oxy})propan-2-yl (9E,12R)-12-hydroxyoctadec-9-enoate
IUPAC Traditional name
1,3-bis({[(9E,12R)-12-hydroxyoctadec-9-enoyl]oxy})propan-2-yl (9E,12R)-12-hydroxyoctadec-9-enoate
Synonyms
Glycerin triricinoleate
Glycerol triricinoleate
Glyceryl triricinoleate
Ricinoleic acid triglyceride
Ricinoleic triglyceride
Triricinolein
Ricinolein
CAS Number
2540-54-7
EC Number
219-817-0
PubChem SID
162224776
PubChem CID
11764524
71308312
Chemspider ID
9939216
Wikipedia Title
Ricinolein

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.401257  H Acceptors
H Donor LogD (pH = 5.5) 16.345638 
LogD (pH = 7.4) 16.345638  Log P 16.345638 
Molar Refractivity 277.2546 cm3 Polarizability 109.14561 Å3
Polar Surface Area 139.59 Å2 Rotatable Bonds 53 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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