The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser.
For the best experience on our site, be sure to turn on Javascript in your browser.
This is a demo store. No orders will be fulfilled.
We use cookies to keep things working smoothly and to improve your experience.
Choose what’s okay for you below. See our Cookie Policy .
Accept Cookies
Mespirenone , CAS No.87952-98-5
Basic Description
Synonyms
15.ALPHA.,16.ALPHA.-DIHYDRO-17-HYDROXY-7.ALPHA.-MERCAPTO-3-OXO-3'H-CYCLOPROPA(15,16)-17.ALPHA.-PREGNA-1,4,15-TRIENE-21-CARBOXYLIC ACID, G-LACTONE, ACETATE | 15alpha,16alpha-Dihydro-17-hydroxy-7alpha-mercapto-3-oxo-3'H-cyclopropa(15,16)-17alpha-pregna-1,4,
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
A new mineralocorticoid antagonist. Has an inhibition effect on aldosterone-induced hypertension.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Subclass
Steroid lactones
Intermediate Tree Nodes
Not available
Direct Parent
Spironolactones and derivatives
Alternative Parents
3-oxo delta-1,4-steroids Delta-1,4-steroids Gamma butyrolactones Tetrahydrofurans Thioesters Cyclic ketones Carboxylic acid esters Carbothioic S-esters Sulfenyl compounds Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
Molecular Framework
Aliphatic heteropolycyclic compounds
Substituents
Spironolactone - 3-oxo-delta-1,4-steroid - 3-oxosteroid - Oxosteroid - Delta-1,4-steroid - Gamma butyrolactone - Tetrahydrofuran - Carboxylic acid ester - Carbothioic s-ester - Ketone - Lactone - Cyclic ketone - Thiocarboxylic acid ester - Monocarboxylic acid or derivatives - Oxacycle - Carboxylic acid derivative - Thiocarboxylic acid or derivatives - Organoheterocyclic compound - Sulfenyl compound - Organosulfur compound - Organooxygen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as spironolactones and derivatives. These are steroid lactones with a structure based on the spironolactone skeleton.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
S-[(1'R,2S,2'S,3'S,5'S,7'S,10'S,11'R,18'R)-7',11'-dimethyl-5,14'-dioxospiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-12,15-diene]-18'-yl] ethanethioate
INCHI
InChI=1S/C25H30O4S/c1-13(26)30-19-11-14-10-15(27)4-7-23(14,2)17-5-8-24(3)22(21(17)19)16-12-18(16)25(24)9-6-20(28)29-25/h4,7,10,16-19,21-22H,5-6,8-9,11-12H2,1-3H3/t16-,17+,18+,19-,21+,22+,23+,24+,25+/m1/s1
InChIKey
CPHJTSJQUQZOLJ-ISIDMKFXSA-N
Smiles
CC(=O)SC1CC2=CC(=O)C=CC2(C3C1C4C5CC5C6(C4(CC3)C)CCC(=O)O6)C
Isomeric SMILES
CC(=O)S[C@@H]1CC2=CC(=O)C=C[C@@]2([C@@H]3[C@@H]1[C@@H]4[C@@H]5C[C@@H]5[C@]6([C@]4(CC3)C)CCC(=O)O6)C
Molecular Weight
426.57
Reaxy-Rn
24739764
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24739764&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
426.600 g/mol
XLogP3
3.900
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
2
Exact Mass
426.186 Da
Monoisotopic Mass
426.186 Da
Topological Polar Surface Area
85.700 Ų
Heavy Atom Count
30
Formal Charge
0
Complexity
935.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
9
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
Solution Calculators
Molarity Calculator
Determine the necessary mass, volume, or concentration for preparing a solution.
Dilution Calculator
Determine the dilution needed to prepare a stock solution.
Reconstitution Calculator
Shall we send you a message when we have discounts available?
Remind me later
Allow
Thank you! Please check your email inbox to confirm.
Oops! Notifications are disabled.
