(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 132019
• Molecular Formular: C21H30O5
• Molecular Mass: 362.4599
• Monoisotopic Mass: 362.20932406
• SMILES: C1[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]2(C(=CC(=O)CC2)C1)C)O)C)(C(=O)CO)O
• Canonical SMILES: OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
• InChIKey: JYGXADMDTFJGBT-VWUMJDOOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: hydrocortisone
• Synonyms: Hydrocortisone-[1,2,6,7-3H(N)]

Database IDs

• CAS Number: 70094-60-9
• MDL Number: MFCD00236193
• PubChem SID: 162226296
• PubChem CID: 71308507

CALCULATED PROPERTIES

• Acid pKa: 12.584727
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2751664
• LogD (pH = 7.4): 1.2751637
• Log P: 1.2751664
• Molar Refractivity: 97.4 cm^3
• Polarizability: 38.28427 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: ethanol solution
• Mass Shift: M+16

Safety Information

• European Hazard Symbols: Flammable (F); R; Harmful (Xn)
• UN Number: 2910
• German water hazard class: 3
• Hazard Class: 7
• Risk Statements: 11-36/37/38-63
• Safety Statements: 16-23-26-36
• RID/ADR: UN 2910 7
• Storage Temperature: -20°C

Product Information

• Extent of Labeling: 70-100 Ci/mmol

DETAILS

Sigma Aldrich - H9030

包装
serum bottle