(1S,2S,10S,11S,14R,15S)-14-acetyl-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one

• ChemBase ID: 109426
• Molecular Formular: C21H32O4
• Molecular Mass: 348.47638
• Monoisotopic Mass: 348.2300595
• SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
• Canonical SMILES: OC1CC[C@]2(C(C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C21H32O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-16,18,23,25H,4-11H2,1-3H3/t13?,14?,15-,16-,18+,19-,20-,21-/m0/s1
• InChIKey: AYEXSTRNLGYBSQ-WKIOYHTKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,10S,11S,14R,15S)-14-acetyl-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one
• IUPAC Traditional name: (1S,2S,10S,11S,14R,15S)-14-acetyl-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one
• Synonyms: 3α,17α-DIHYDROXYPREGNANE-11,20-DIONE

Database IDs

• CAS Number: 56193-64-7
• PubChem SID: 162095166
• PubChem CID: 191407

CALCULATED PROPERTIES

• Acid pKa: 12.683785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3162622
• LogD (pH = 7.4): 2.31626
• Log P: 2.3162622
• Molar Refractivity: 94.974 cm^3
• Polarizability: 37.886864 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211027

MP Biomedicals Rare Chemical collection