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52840-15-0 molecular structure
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methyl (4R)-4-[(2S,5R,7R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl(4,4,5,6,6-2H5)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate

ChemBase ID: 173529
Molecular Formular: C25H42O4
Molecular Mass: 406.59858
Monoisotopic Mass: 406.30830982
SMILES and InChIs

SMILES:
C1[C@H](C[C@@H]2[C@](C1)(C1C(CC2)[C@H]2[C@]([C@H](C1)O)([C@H](CC2)[C@@H](CCC(=O)OC)C)C)C)O
Canonical SMILES:
COC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)CC1C2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C
InChI:
InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17-,18?,19-,20+,21?,22+,24+,25-/m1/s1
InChIKey:
ZHUOOEGSSFNTNP-OFNXJUHNSA-N

Cite this record

CBID:173529 http://www.chembase.cn/molecule-173529.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (4R)-4-[(2S,5R,7R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl(4,4,5,6,6-2H5)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate
IUPAC Traditional name
methyl (4R)-4-[(2S,5R,7R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl(4,4,5,6,6-2H5)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate
Synonyms
(3α,5β,12α)-3,12-Dihydroxy-cholan-2,2,3,4,4-d5-24-oic Acid Methyl Ester
Deoxycholic-d5 Acid Methyl Ester
Methyl 7-Deoxycholate-d5
Methyl Desoxycholate-d5
CAS Number
52840-15-0
PubChem SID
164229439
PubChem CID
71750285

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M298237 external link Add to cart
PubChem 71750285 external link
Data Source Data ID Price
TRC
M298237 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750285 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.296396  H Acceptors
H Donor LogD (pH = 5.5) 3.9371529 
LogD (pH = 7.4) 3.9371533  Log P 3.9371533 
Molar Refractivity 113.9659 cm3 Polarizability 45.86178 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M298237 external link
Cholic Acid (C432600) derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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