(4R,6S)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl acetate

• ChemBase ID: 134316
• Molecular Formular: C23H32O4
• Molecular Mass: 372.49778
• Monoisotopic Mass: 372.2300595
• SMILES: CC(=O)[C@]12[C@H](O1)CC1C2(CCC2C1CC=C1C2(CCC(C1)OC(=O)C)C)C
• Canonical SMILES: CC(=O)OC1CCC2(C(=CCC3C2CCC2(C3C[C@@H]3[C@]2(O3)C(=O)C)C)C1)C
• InChI: InChI=1S/C23H32O4/c1-13(24)23-20(27-23)12-19-17-6-5-15-11-16(26-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h5,16-20H,6-12H2,1-4H3/t16?,17?,18?,19?,20-,21?,22?,23-/m1/s1
• InChIKey: YRLVTBXOGJMZNC-GJCICFDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,6S)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-16-en-14-yl acetate
• IUPAC Traditional name: (4R,6S)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-16-en-14-yl acetate
• Synonyms: 16α,17-Epoxy-3β-hydroxy-5-pregnen-20-one acetate; 3β-Acetoxy-16α,17α-epoxy-5-pregnen-20-one; 16α,17α-Epoxypregnenolone acetate

Database IDs

• CAS Number: 34209-81-9
• EC Number: 251-883-6
• MDL Number: MFCD00135637
• PubChem SID: 24894595; 162228593
• PubChem CID: 16219322

CALCULATED PROPERTIES

• Acid pKa: 17.609262
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3618586
• LogD (pH = 7.4): 3.3618586
• Log P: 3.3618586
• Molar Refractivity: 102.1596 cm^3
• Polarizability: 40.739567 Å^3
• Polar Surface Area: 55.9 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
• Storage Temperature: -20°C

Product Information

• Purity: ~95%