Metabolite 21-hydroxyeplerenone

Name

21-hydroxyeplerenone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

87R014GSYH

CAS number

Not Available

Weight

Average: 430.497
Monoisotopic: 430.199153306

Chemical Formula

C₂₄H₃₀O₇

InChI Key

TVCONGKEWSYBKD-NBACNWMZSA-N

InChI

InChI=1S/C24H30O7/c1-21-6-4-13(25)8-12(21)9-14(19(27)29-3)18-15-5-7-23(10-16(26)20(28)31-23)22(15,2)11-17-24(18,21)30-17/h8,14-18,26H,4-7,9-11H2,1-3H3/t14-,15+,16?,17-,18+,21+,22+,23-,24-/m1/s1

IUPAC Name

methyl (1'R,2R,2'S,9'R,10'R,11'S,15'S,17'R)-4-hydroxy-2',15'-dimethyl-5,5'-dioxo-18'-oxaspiro[oxolane-2,14'-pentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadecan]-6'-ene-9'-carboxylate

SMILES

COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]22CC(O)C(=O)O2)[C@H]13

Reactions

Eplerenone

21-hydroxyeplerenone

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01q9-0001900000-e058786cc492dcfc86cb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0008900000-a0f2e50b3ead97960a84
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00ba-0009500000-0757724f994d2941710b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-1668900000-7fba0ad293dc26a9bca4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0zos-1119700000-8b67ebefec7719d60fb0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0apr-0849000000-a3ce0e4ee6050d36fb88

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	204.8817	predicted	DeepCCS 1.0 (2019)
[M+H]+	206.77713	predicted	DeepCCS 1.0 (2019)
[M+Na]+	212.42134	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 52084178

Predicted Properties

Property	Value	Source
Water Solubility	0.0464 mg/mL	ALOGPS
logP	1.63	ALOGPS
logP	1.39	Chemaxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.61	Chemaxon
pKa (Strongest Basic)	-3.8	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	102.43 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	108.13 m³·mol^-1	Chemaxon
Polarizability	44.69 Å³	Chemaxon
Number of Rings	6	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 21-hydroxyeplerenone

Structure for 21-hydroxyeplerenone

Collision Cross Sections (CCS)