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2140-46-7 molecular structure
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14-(6-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

ChemBase ID: 104853
Molecular Formular: C27H46O2
Molecular Mass: 402.65294
Monoisotopic Mass: 402.34978071
SMILES and InChIs

SMILES:
CC(CCCC(C)(C)O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
Canonical SMILES:
OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(O)(C)C)C)C)C1)C
InChI:
InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3
InChIKey:
INBGSXNNRGWLJU-UHFFFAOYSA-N

Cite this record

CBID:104853 http://www.chembase.cn/molecule-104853.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
14-(6-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol
IUPAC Traditional name
14-(6-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol
Synonyms
5-Cholestene-3β,25-diol
3β,25-Dihydroxy-5-cholestene
25-HYDROXYCHOLESTEROL
CAS Number
2140-46-7
PubChem SID
162091840
PubChem CID
548178

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02157426 external link Add to cart Please log in.
Data Source Data ID
PubChem 548178 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.20429  H Acceptors
H Donor LogD (pH = 5.5) 5.641774 
LogD (pH = 7.4) 5.641774  Log P 5.641774 
Molar Refractivity 122.4526 cm3 Polarizability 48.564686 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02157426 external link
(5-Cholestene-3β,25-diol; 3β,25-Dihydroxy-5-cholestene)

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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