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61510-09-6 molecular structure
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(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl docosanoate

ChemBase ID: 134040
Molecular Formular: C49H88O2
Molecular Mass: 709.22182
Monoisotopic Mass: 708.67843206
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
Canonical SMILES:
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C
InChI:
InChI=1S/C49H88O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h30,39-40,42-46H,7-29,31-38H2,1-6H3/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1
InChIKey:
WBOQXYUYHINMOC-FTAWAYKBSA-N

Cite this record

CBID:134040 http://www.chembase.cn/molecule-134040.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl docosanoate
IUPAC Traditional name
cholesteryl behenate
Synonyms
3β-Hydroxy-5-cholestene 3-docosanoate
5-Cholesten-3β-ol 3-docosanoate
Cholesteryl docosanoate
Cholesteryl behenate
CAS Number
61510-09-6
MDL Number
MFCD00056440
PubChem SID
24892872
162228317
PubChem CID
16061339

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 16061339 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 16.701355  LogD (pH = 7.4) 16.701355 
Log P 16.701355  Molar Refractivity 221.8139 cm3
Polarizability 88.70202 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 27  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥90% (HPLC; detection at 205 nm) expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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