CAS 57524-89-7|11β,17,21-Trihydroxypregn-4-ene-3,20-dione 17-valerate|氢化可的松 17-戊酸酯|(1S,2R,10S,11S,14R,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0<sup>2</s...

General Information

Structure

Molecular Formula

C₂₆H₃₈O₆

Molecular Mass

446.57632

Exact Mass

446.26683894

Charge

InChI

InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1

InChIKey

FZCHYNWYXKICIO-FZNHGJLXSA-N

Canonic Smiles

CCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)CO

Isomeric Smiles

CCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)O)C)C(=O)CO

Calculated Properties

JChem

LogD (pH = 7.4)

3.31

LogD (pH = 5.5)

3.31

Log P

3.31

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

13.75

Polar Surface Area

100.90

Polarizability

49.95

Molar Refractivity

120.38

LOG S

-4.72

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

11β,17,21-Trihydroxypregn-4-ene-3,20-dione 17-valerate氢化可的松 17-戊酸酯Cortisol 17-valerateHydrocortisone 17-valeratecortisol 17-valerateHydrocortisone 17-valerateHydrocortisone valerate

IUPAC name

(1S,2R,10S,11S,14R,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl pentanoate (1R,3aS,3bS,9aR,9bS,10S,11aS)-10-hydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl pentanoate

IUPAC Traditional name

hydrocortisone 17-valerate hydrocortisone valerate

Names and Identifiers

Registration numbers

MDL Number

MFCD00083365

PubChem SID

2489568916222502156352962

CAS Number

57524-89-7

EC Number

260-786-8

PubChem CID

5282494

MetaboLights Database

MTBLS3487

Drug Central Database

CHEMBL

Beilstein Number

CompTox Database

SureChEMBL Database

DrugBank ID

CHEBI ID

ACToR Database

Registration numbers

Properties

Safety Information

GHS Pictograms

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

22-36

Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

H351

Warning

Harmful (Xn)

P281

Product Information

analytical standard, for drug analysis

Properties

Related Proteins

No Data Available

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Molecular Spectra

Molecule Details