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112076-61-6 molecular structure
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(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl(4,4,6,6-2H4)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid

ChemBase ID: 135007
Molecular Formular: C24H40O4
Molecular Mass: 392.572
Monoisotopic Mass: 392.29265976
SMILES and InChIs

SMILES:
C1C[C@]2([C@H](CC[C@@H]3[C@@H]2C[C@@H]([C@]2([C@H]3CC[C@@H]2[C@H](C)CCC(=O)O)C)O)C[C@@H]1O)C
Canonical SMILES:
O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
InChI:
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
InChIKey:
KXGVEGMKQFWNSR-LLQZFEROSA-N

Cite this record

CBID:135007 http://www.chembase.cn/molecule-135007.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl(4,4,6,6-2H4)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid
IUPAC Traditional name
(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl(4,4,6,6-2H4)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid
Synonyms
7-Deoxycholic acid,-2,2,4,4-d4
3a,12a-Dihydroxy-5β-cholanic acid-2,2,4,4-d4
Desoxycholic acid-2,2,4,4-d4
Deoxycholic acid-2,2,4,4-d4
3a,12a-二羟-5β-胆烷酸-2,2,4,4-d4
7-脱氧胆酸-2,2,4,4-d4
去氧胆酸-2,2,4,4-d4
脱氧胆酸-2,2,4,4-d4
CAS Number
112076-61-6
MDL Number
MFCD00209707
PubChem SID
162229282
PubChem CID
71309027

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
614130 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309027 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6516566  H Acceptors
H Donor LogD (pH = 5.5) 2.886228 
LogD (pH = 7.4) 1.1086608  Log P 3.7912593 
Molar Refractivity 109.1968 cm3 Polarizability 43.768806 Å3
Polar Surface Area 77.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
171-174 °C expand Show data source
Mass Shift
M+4 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 396.55 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C24D4H36O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 614130 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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