2-hydroxy-1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl}ethan-1-one

• ChemBase ID: 112623
• Molecular Formular: C21H32O3
• Molecular Mass: 332.47698
• Monoisotopic Mass: 332.23514488
• SMILES: CC12CCC3C(CC=C4CC(O)CCC34C)C1CCC2C(=O)CO
• Canonical SMILES: OCC(=O)C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)O
• InChI: InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3
• InChIKey: MOIQRAOBRXUWGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl}ethan-1-one
• IUPAC Traditional name: 21-hydroxypregnenolone
• Synonyms: 21-HYDROXYPREGNENOLONE

Database IDs

• CAS Number: 1164-98-3
• PubChem SID: 162097385
• PubChem CID: 440705

CALCULATED PROPERTIES

• Acid pKa: 13.864726
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7641103
• LogD (pH = 7.4): 2.7641103
• Log P: 2.7641103
• Molar Refractivity: 95.4589 cm^3
• Polarizability: 37.560345 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224985

MP Biomedicals Rare Chemical collection