(14R)-8,14-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,17-dione

• ChemBase ID: 153328
• Molecular Formular: C21H28O6
• Molecular Mass: 376.44342
• Monoisotopic Mass: 376.18858862
• SMILES: CC12CCC(=O)C=C1C(CC1C2C(=O)CC2(C1CC[C@@]2(C(=O)CO)O)C)O
• Canonical SMILES: OCC(=O)[C@@]1(O)CCC2C1(C)CC(=O)C1C2CC(C2=CC(=O)CCC12C)O
• InChI: InChI=1S/C21H28O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15,18,22,24,27H,3-6,8-10H2,1-2H3/t12?,13?,15?,18?,19?,20?,21-/m0/s1
• InChIKey: BCHHPSBWEQCAPG-DGRDHCBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (14R)-8,14-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,17-dione
• IUPAC Traditional name: (14R)-8,14-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,17-dione
• Synonyms: 4-Pregnene-6β,17α,21-triol-3,11,20-trione; 6β-Hydroxycortisone

Database IDs

• CAS Number: 16355-28-5
• MDL Number: MFCD00057669
• PubChem SID: 162247467
• PubChem CID: 71311642

CALCULATED PROPERTIES

• Acid pKa: 12.571552
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.4298696
• LogD (pH = 7.4): 0.4298667
• Log P: 0.42986962
• Molar Refractivity: 97.9903 cm^3
• Polarizability: 38.395905 Å^3
• Polar Surface Area: 111.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~99%
• Empirical Formula (Hill Notation): C21H28O6