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3338-16-7 molecular structure
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(4R)-4-[(2S,5S,7S,9R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid

ChemBase ID: 164734
Molecular Formular: C24H40O5
Molecular Mass: 408.5714
Monoisotopic Mass: 408.28757438
SMILES and InChIs

SMILES:
C1[C@@H](C[C@@H]2[C@](C1)(C1C([C@@H](C2)O)[C@H]2[C@]([C@H](C1)O)([C@H](CC2)[C@@H](CCC(=O)O)C)C)C)O
Canonical SMILES:
O[C@H]1CC[C@]2([C@@H](C1)C[C@H](C1C2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C
InChI:
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18?,19-,20+,22?,23+,24-/m1/s1
InChIKey:
BHQCQFFYRZLCQQ-YZMSNRQASA-N

Cite this record

CBID:164734 http://www.chembase.cn/molecule-164734.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-4-[(2S,5S,7S,9R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid
IUPAC Traditional name
(4R)-4-[(2S,5S,7S,9R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid
Synonyms
(3β,5β,7α,12α)-3,7,12-Trihydroxy-cholan-24-oic Acid
3-Epicholic Acid
3β,7α,12α-Trihydroxy-5β-cholanoic Acid
3β-Cholic Acid
CAS Number
3338-16-7
PubChem SID
162258869
PubChem CID
71314856

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C432605 external link Add to cart
PubChem 71314856 external link
Data Source Data ID Price
TRC
C432605 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314856 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4750123  H Acceptors
H Donor LogD (pH = 5.5) 1.4196734 
LogD (pH = 7.4) -0.346591  Log P 2.4824944 
Molar Refractivity 110.7893 cm3 Polarizability 44.403893 Å3
Polar Surface Area 97.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C432605 external link
Possible Progesterone metabolite.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Meng, L., et al.: J. Hepatol., 27, 346 (1997)
  • • Ho, C., et al.: Biochem., 45, 5695 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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