2-[(2R,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0?,?.0??,??]heptadec-6-en-14-yl]-2-oxoethyl acetate

• ChemBase ID: 102523
• Molecular Formular: C23H32O6
• Molecular Mass: 404.49658
• Monoisotopic Mass: 404.21988874
• SMILES: CC(=O)OCC(=O)[C@]1(CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@H](C[C@]12C)O)O
• Canonical SMILES: CC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)C[C@H](O)C1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16?,17?,18-,20?,21-,22-,23-/m0/s1
• InChIKey: ALEXXDVDDISNDU-KPYZGQEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0?,?.0??,??]heptadec-6-en-14-yl]-2-oxoethyl acetate; 2-[(2R,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(2R,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0?,?.0??,??]heptadec-6-en-14-yl]-2-oxoethyl acetate; 2-[(2R,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl acetate
• Synonyms: Δ^4-Pregnen-11β,17α,21-triol-3,20-dione; Cortisol acetate;17-α-Hydroxycorticosterone acetate; 17-Hydroxycorticosterone 21-acetate; HYDROCORTISONE-21-ACETATE; Hydrocortisone acetate; 醋酸氢化可的松

Database IDs

• CAS Number: 50-03-3
• EC Number: 200-004-4
• MDL Number: MFCD00037714
• Beilstein Number: 2066841
• Merck Index: 144787
• PubChem SID: 162089921
• PubChem CID: 5702068

CALCULATED PROPERTIES

• Acid pKa: 12.61023
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7162918
• LogD (pH = 7.4): 1.7162892
• Log P: 1.7162919
• Molar Refractivity: 106.5515 cm^3
• Polarizability: 42.130913 Å^3
• Polar Surface Area: 100.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 220°C dec.

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate, Protect from light
• RTECS: GM8960000
• European Hazard Symbols: X
• Risk Statements: 63
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS08
• GHS Hazard statements: H361-H303
• GHS Precautionary statements: P281-P201-P312-P308+P313-P405-P501A

Product Information

• Purity: 97+%

DETAILS

MP Biomedicals - 02101995

Crystalline