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

• ChemBase ID: 102064
• Molecular Formular: C23H34O4
• Molecular Mass: 374.51366
• Monoisotopic Mass: 374.24570957
• SMILES: CC(=O)OCC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
• Canonical SMILES: OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(=O)COC(=O)C)C)C1)C
• InChI: InChI=1S/C23H34O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h4,16-20,25H,5-13H2,1-3H3
• InChIKey: MDJRZSNPHZEMJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl}-2-oxoethyl acetate; 2-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl}-2-oxoethyl acetate
• IUPAC Traditional name: 21-acetoxypregnenolone
• Synonyms: 3β,21-Dihydroxy-5-pregnen-20-one 21-acetate; 5-Pregnene-3β,21-diol-20-one 21-acetate; 21-Acetoxypregnenolone; 3β, 21-Dihydroxy-Δ^5 pregnen-20-one-21-acetate; 5-Pregnene-3β,21-diol-20-one 21-acetate; Pregnenolone 21-acetate; 21-ACETOXYPREGNENOLONE

Database IDs

• CAS Number: 566-78-9
• EC Number: 209-298-9
• MDL Number: MFCD00021130
• PubChem SID: 162089929; 24890805
• PubChem CID: 11276

CALCULATED PROPERTIES

• Acid pKa: 17.188711
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2052357
• LogD (pH = 7.4): 3.2052357
• Log P: 3.2052357
• Molar Refractivity: 104.6104 cm^3
• Polarizability: 41.39284 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-188°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

DETAILS

MP Biomedicals - 02100038

Crystalline

MP Biomedicals - 05210303

MP Biomedicals Rare Chemical collection