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1175-06-0 molecular structure
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(1S,2R,10S,11S,14R,15R)-3-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0?,?.0??,??]heptadecan-8-one

ChemBase ID: 104216
Molecular Formular: C27H46O2
Molecular Mass: 402.65294
Monoisotopic Mass: 402.34978071
SMILES and InChIs

SMILES:
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4CCCC([C@]4(C)[C@H]3CC[C@]12C)O
Canonical SMILES:
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)C2[C@]1(C)C(O)CCC2)C)C
InChI:
InChI=1S/C27H46O2/c1-17(2)8-6-9-18(3)20-12-13-21-19-16-24(28)23-10-7-11-25(29)27(23,5)22(19)14-15-26(20,21)4/h17-23,25,29H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,23?,25?,26-,27-/m1/s1
InChIKey:
DUGQRYZRHIVADK-GGLGBZJVSA-N

Cite this record

CBID:104216 http://www.chembase.cn/molecule-104216.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,10S,11S,14R,15R)-3-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0?,?.0??,??]heptadecan-8-one
IUPAC Traditional name
(1S,2R,10S,11S,14R,15R)-3-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0?,?.0??,??]heptadecan-8-one
Synonyms
β-Hydroxy-5α-cholestan-6-one
5α-Cholestan-3β-ol-6-one
6-KETOCHOLESTANOL
CAS Number
1175-06-0
EC Number
214-640-5
PubChem SID
162091505
PubChem CID
21117680

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21117680 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.678768  H Acceptors
H Donor LogD (pH = 5.5) 6.7511253 
LogD (pH = 7.4) 6.7511253  Log P 6.7511253 
Molar Refractivity 120.2798 cm3 Polarizability 48.252293 Å3
Polar Surface Area 37.3 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 - 02155148 external link
(3β-Hydroxy-5α-cholestan-6-one; 5α-Cholestan-3β-ol-6-one) Crystalline
MP Biomedicals - 05202209 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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