CAS 95716-70-4|(7a,17a)-17-Hydroxy-3-oxo-pregna-4,9(11)-diene-7,21-dicarboxylic acid g-lactone methyl ester|methyl (2R,2'S,9'R,10'R,11'S,15'S)-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tetracycl...

General Information

Structure

Molecular Formula

C₂₄H₃₀O₅

Molecular Mass

398.492

Exact Mass

398.20932406

Charge

InChI

InChI=1S/C24H30O5/c1-22-8-4-15(25)12-14(22)13-16(21(27)28-3)20-17(22)5-9-23(2)18(20)6-10-24(23)11-7-19(26)29-24/h5,12,16,18,20H,4,6-11,13H2,1-3H3/t16-,18+,20-,22+,23+,24-/m1/s1

InChIKey

GWEKWJOSBYDYDP-DPOGTSLVSA-N

Canonic Smiles

COC(=O)[C@@H]1CC2=CC(=O)CC[C@@]2(C2=CC[C@]3([C@H]([C@H]12)CC[C@]13CCC(=O)O1)C)C

Isomeric Smiles

C1CC(=O)C=C2C[C@H]([C@H]3[C@@H]4CC[C@@]5([C@]4(CC=C3[C@@]12C)C)OC(=O)CC5)C(=O)OC

Calculated Properties

JChem

Acid pKa

15.345322

H Acceptors

H Donor

LogD (pH = 5.5)

2.9203794

LogD (pH = 7.4)

2.9203794

Log P

2.9203794

Molar Refractivity

108.2252

Polarizability

42.425423

Polar Surface Area

69.67

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

(7a,17a)-17-Hydroxy-3-oxo-pregna-4,9(11)-diene-7,21-dicarboxylic acid g-lactone methyl esterΔ9,11-Eplerenone(7α,17α)-17-Hydroxy-3-oxo-pregna-4,9(11)-diene-7,21-dicarboxylic Acid γ-Lactone 7-Methyl Ester7α-(Methoxycarbonyl)-9(11)Δ-canrenone

IUPAC Traditional name

methyl (2R,2'S,9'R,10'R,11'S,15'S)-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-1'(17'),6'-diene-9'-carboxylate methyl (2R,2'S,9'R,10'R,11'S,15'S)-2',15'-dimethyl-5,5'-dioxospiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane]-1'(17'),6'-diene-9'-carboxylate

IUPAC name

Names and Identifiers

Registration numbers

CAS Number

95716-70-4

PubChem SID

162036215

PubChem CID

10272193

Registration numbers

Properties

Product Information