(2R,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: 295397
• Molecular Formular: C21H30O5
• Molecular Mass: 362.4599
• Monoisotopic Mass: 362.20932406
• SMILES: C[C@]12CCC(=O)C=C1CCC1C2[C@H](C[C@]2(C1CC[C@@]2(C(=O)CO)O)C)O
• Canonical SMILES: OCC(=O)[C@@]1(O)CCC2[C@]1(C)C[C@H](O)C1C2CCC2=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-YDAVOWJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,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: (2R,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
• Synonyms: Hydrocortisone; 氢化可的松

Database IDs

• CAS Number: 50-23-7
• EC Number: 200-020-1
• MDL Number: MFCD00011654
• Beilstein Number: 1354819
• Merck Index: 144787
• PubChem SID: 180680928
• PubChem CID: 5320346

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

• Melting Point: 213-215°C

Safety Information

• RTECS: GM8925000
• European Hazard Symbols: X
• Risk Statements: 63
• Safety Statements: 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS08
• GHS Hazard statements: H361
• GHS Precautionary statements: P281-P201-P202-P308+P313-P405-P501A

Product Information

• Purity: 98%