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633-31-8 molecular structure
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(1S,5S,11S,14R)-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl propanoate

ChemBase ID: 108558
Molecular Formular: C30H50O2
Molecular Mass: 442.7168
Monoisotopic Mass: 442.38108084
SMILES and InChIs

SMILES:
CCC(=O)O[C@H]1CCC2(C)[C@H]3CCC4(C)[C@H](CC[C@H]4C3CC=C2C1)C(C)CCCC(C)C
Canonical SMILES:
CCC(=O)O[C@H]1CCC2(C(=CCC3[C@@H]2CCC2([C@H]3CC[C@@H]2C(CCCC(C)C)C)C)C1)C
InChI:
InChI=1S/C30H50O2/c1-7-28(31)32-23-15-17-29(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)30(26,6)18-16-27(24)29/h11,20-21,23-27H,7-10,12-19H2,1-6H3/t21?,23-,24?,25+,26-,27-,29?,30?/m0/s1
InChIKey:
CCORPVHYPHHRKB-AOZQTVIPSA-N

Cite this record

CBID:108558 http://www.chembase.cn/molecule-108558.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5S,11S,14R)-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl propanoate
IUPAC Traditional name
(1S,5S,11S,14R)-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl propanoate
Synonyms
CHOLESTERYL PROPIONATE
CAS Number
633-31-8
PubChem SID
162094636
PubChem CID
12451

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05207852 external link Add to cart Please log in.
Data Source Data ID
PubChem 12451 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.25455  LogD (pH = 7.4) 8.25455 
Log P 8.25455  Molar Refractivity 134.3949 cm3
Polarizability 53.625614 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05207852 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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