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604-32-0 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 benzoate

ChemBase ID: 107987
Molecular Formular: C34H50O2
Molecular Mass: 490.7596
Monoisotopic Mass: 490.38108084
SMILES and InChIs

SMILES:
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)c1ccccc1
Canonical SMILES:
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)c1ccccc1)C)C
InChI:
InChI=1S/C34H50O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-14,23-24,27-31H,9-11,15-22H2,1-5H3/t24-,27+,28+,29-,30+,31+,33+,34-/m1/s1
InChIKey:
UVZUFUGNHDDLRQ-LLHZKFLPSA-N

Cite this record

CBID:107987 http://www.chembase.cn/molecule-107987.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 benzoate
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl benzoate
IUPAC Traditional name
cholesteryl benzoate
Synonyms
Cholesteryl benzoate
CHOLESTERYL BENZOATE
3b-(Benzoyloxy)cholest-5-ene
胆固醇苯甲酸酯
CAS Number
604-32-0
EC Number
210-064-3
MDL Number
MFCD00003635
Beilstein Number
3225829
PubChem SID
24856235
162094124
24892972
PubChem CID
2723613
Chemspider ID
2005815
Wikipedia Title
Cholesteryl_benzoate

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.608189  LogD (pH = 7.4) 9.608189 
Log P 9.608189  Molar Refractivity 150.4385 cm3
Polarizability 59.5323 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
148-150 °C expand Show data source
148-150 °C(lit.) expand Show data source
149–150 °C expand Show data source
Optical Rotation
[α]20/D -15.0°, c = 2 in chloroform expand Show data source
[α]20/D -15±1°, c = 5% in chloroform expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
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
≥97.0% (HPLC) expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C34H50O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05205681 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - C75802 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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