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6732-01-0 molecular structure
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2-({[(2R,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]oxy}carbonyl)benzoic acid

ChemBase ID: 108037
Molecular Formular: C35H50O4
Molecular Mass: 534.7691
Monoisotopic Mass: 534.37091008
SMILES and InChIs

SMILES:
CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(CC[C@]4(C)C3CC[C@]12C)OC(=O)c1ccccc1C(=O)O
Canonical SMILES:
CC(CCC[C@H]([C@H]1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)c1ccccc1C(=O)O)C)C
InChI:
InChI=1S/C35H50O4/c1-22(2)9-8-10-23(3)29-15-16-30-28-14-13-24-21-25(17-19-34(24,4)31(28)18-20-35(29,30)5)39-33(38)27-12-7-6-11-26(27)32(36)37/h6-7,11-13,22-23,25,28-31H,8-10,14-21H2,1-5H3,(H,36,37)/t23-,25?,28?,29-,30?,31?,34+,35-/m1/s1
InChIKey:
DNRPYEJJPBQNQB-XQTCYUQUSA-N

Cite this record

CBID:108037 http://www.chembase.cn/molecule-108037.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({[(2R,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]oxy}carbonyl)benzoic acid
IUPAC Traditional name
2-({[(2R,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]oxy}carbonyl)benzoic acid
Synonyms
CHOLESTERYL HYDROGEN PHTHALATE
CAS Number
6732-01-0
PubChem SID
162093561
PubChem CID
25001157

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
MP Biomedicals
05205836 external link Add to cart Please log in.
Data Source Data ID
PubChem 25001157 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.083753  H Acceptors
H Donor LogD (pH = 5.5) 6.880099 
LogD (pH = 7.4) 5.8020077  Log P 9.265772 
Molar Refractivity 157.6947 cm3 Polarizability 61.80642 Å3
Polar Surface Area 63.6 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 - 05205836 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

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