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303-43-5 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 (9Z)-octadec-9-enoate

ChemBase ID: 134191
Molecular Formular: C45H78O2
Molecular Mass: 651.09962
Monoisotopic Mass: 650.60018174
SMILES and InChIs

SMILES:
CCCCCCCC/C=C\CCCCCCCC(=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:
CCCCCCCC/C=C\CCCCCCCC(=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/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
InChIKey:
RJECHNNFRHZQKU-RMUVNZEASA-N

Cite this record

CBID:134191 http://www.chembase.cn/molecule-134191.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 (9Z)-octadec-9-enoate
IUPAC Traditional name
cholesteryl oleate
Synonyms
3β-Hydroxy-5-cholestene 3-oleate
5-Cholesten-3β-ol 3-oleate
Cholesteryl cis-9-octadecenoate
Oleic acid cholesteryl ester
Cholesteryl oleate
胆固醇油酸酯
CAS Number
303-43-5
EC Number
206-142-1
MDL Number
MFCD00003645
Beilstein Number
2343071
PubChem SID
24893143
162228468
PubChem CID
5283632

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5283632 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 14.561158  LogD (pH = 7.4) 14.561158 
Log P 14.561158  Molar Refractivity 204.5265 cm3
Polarizability 81.08205 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 22  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
44-47 °C(lit.) expand Show data source
44-47°C expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Optical Rotation
-24 (c=1 in chloroform) expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98% (HPLC; detection at 205 nm) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C9253 external link
包装
1 g in serum btl
100, 250, 500 mg in serum btl

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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