81-23-2
Product Name:
Dehydrocholic acid
Formula:
C24H34O5
Synonyms:
(5β)-3,7,12-Trioxocholan-24-oic acid;3,7,12-Trioxo-5β-cholanic acid;5β-Cholanic acid-3,5,12-trione;5β-cholanic acid-3,7,12-trione;5?-cholanic acid-3,7,12-trione
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Melting Point | 237-240 |
|---|---|
| Solubility | Insoluble |
| Collision Cross Section | 192.1 Ų [M+Na]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards] |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H303:Acute toxicity,oral |
| Precautionary Statement Codes |
P270:Do not eat, drink or smoke when using this product. P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P403:Store in a well-ventilated place. |
COMPUTED DESCRIPTORS
| Molecular Weight | 402.5 g/mol |
|---|---|
| XLogP3 | 2.6 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 402.24062418 g/mol |
| Monoisotopic Mass | 402.24062418 g/mol |
| Topological Polar Surface Area | 88.5 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 756 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 8 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
3,7,12-trioxo-5beta-cholanic acid is an oxo-5beta-cholanic acid in which three oxo substituents are located at positions 3, 7 and 12 on the cholanic acid skeleton. It has a role as a gastrointestinal drug. It is an oxo-5beta-cholanic acid, a 7-oxo steroid, a 12-oxo steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 3,7,12-trioxo-5beta-cholan-24-oate.