Home > Compound List > Compound details
2540-54-7 molecular structure
click picture or here to close

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

Collapse All Expand All

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
71308312
11764524
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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle