2304-89-4
Product Name:
4-(7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-te tradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
Formula:
C24H38O5
Synonyms:
5β-cholanoic acid-7α,12α-diol-3-one
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Melting Point | 218 - 220 °C |
| Collision Cross Section | 182.5 Ų [M+H-2H2O]+ [CCS Type: DT, Method: single field calibrated] |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H302:Acute toxicity,oral H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P280:Wear protective gloves/protective clothing/eye protection/face protection. P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P302+P352:IF ON SKIN: wash with plenty of soap and water. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
COMPUTED DESCRIPTORS
| Molecular Weight | 406.6 g/mol |
|---|---|
| XLogP3 | 3.2 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 406.27192431 g/mol |
| Monoisotopic Mass | 406.27192431 g/mol |
| Topological Polar Surface Area | 94.8 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 676 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 10 |
| 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
7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid is a 3-oxo steroid that is cholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone. It has a role as a human metabolite. It is a bile acid, a 12alpha-hydroxy steroid, a dihydroxy-5beta-cholanic acid, a 7alpha-hydroxy steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate.