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14914-99-9 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 3-phenylpropanoate

ChemBase ID: 147266
Molecular Formular: C36H54O2
Molecular Mass: 518.81276
Monoisotopic Mass: 518.41238097
SMILES and InChIs

SMILES:
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CC[C@@H](C2)OC(=O)CCc1ccccc1)C)C
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)CCc1ccccc1)C)C
InChI:
InChI=1S/C36H54O2/c1-25(2)10-9-11-26(3)31-17-18-32-30-16-15-28-24-29(38-34(37)19-14-27-12-7-6-8-13-27)20-22-35(28,4)33(30)21-23-36(31,32)5/h6-8,12-13,15,25-26,29-33H,9-11,14,16-24H2,1-5H3/t26-,29+,30+,31-,32+,33+,35+,36-/m1/s1
InChIKey:
KPNKAGLPVPTLGB-ZOJFKXTHSA-N

Cite this record

CBID:147266 http://www.chembase.cn/molecule-147266.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 3-phenylpropanoate
IUPAC Traditional 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 3-phenylpropanoate
Synonyms
3β-Hydroxy-5-cholestene 3-hydrocinnamate
5-Cholesten-3β-ol 3-hydrocinnamate
Cholesteryl phenylpropionate
Cholesteryl hydrocinnamate
胆固醇氢化肉桂酸盐
CAS Number
14914-99-9
EC Number
238-983-5
MDL Number
MFCD00003640
PubChem SID
162241456
PubChem CID
20055614

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C77902 external link Add to cart Please log in.
Data Source Data ID
PubChem 20055614 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.832923  LogD (pH = 7.4) 9.832923 
Log P 9.832923  Molar Refractivity 159.0909 cm3
Polarizability 63.253464 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
109.5-110.5 °C(lit.) expand Show data source
Optical Rotation
[α]27/D -24°, c = 2 in chloroform expand Show data source
Transition Temperature
cholesteric phase to isotropic phase 110 °C expand Show data source
isotropic phase to cholesteric phase 106 °C expand Show data source
MSDS Link
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% expand Show data source
Empirical Formula (Hill Notation)
C36H54O2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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