14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase ID: 132743
• Molecular Formular: C23H34O4
• Molecular Mass: 374.51366
• Monoisotopic Mass: 374.24570957
• SMILES: CC(=O)C1(CCC2C1(CCC1C2CC=C2C1(CCC(C2)OC(=O)C)C)C)O
• Canonical SMILES: CC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2(O)C(=O)C)C)C1)C
• InChI: InChI=1S/C23H34O4/c1-14(24)23(26)12-9-20-18-6-5-16-13-17(27-15(2)25)7-10-21(16,3)19(18)8-11-22(20,23)4/h5,17-20,26H,6-13H2,1-4H3
• InChIKey: IQCNQJXIOWBNAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC Traditional name: 14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• Synonyms: 3β,17α-Dihydroxy-5-pregnen-20-one 3-acetate; 5-Pregnene-3β,17α-diol-20-one 3-acetate; 17α-Hydroxypregnenolone 3-acetate

Database IDs

• CAS Number: 41906-06-3
• MDL Number: MFCD00046233
• PubChem SID: 24895670; 162227020
• PubChem CID: 275500

CALCULATED PROPERTIES

• Acid pKa: 12.699632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2750587
• LogD (pH = 7.4): 3.2750566
• Log P: 3.2750587
• Molar Refractivity: 104.3082 cm^3
• Polarizability: 41.39284 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• 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: ≥98%