2-[(2S,10S,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),3,6,13-tetraen-14-yl]-2-oxoethyl acetate

• ChemBase ID: 159413
• Molecular Formular: C23H26O4
• Molecular Mass: 366.45014
• Monoisotopic Mass: 366.18310931
• SMILES: C1=C[C@]2(C(=CC1=O)CC[C@@H]1C2=CC[C@]2([C@H]1CC=C2C(=O)COC(=O)C)C)C
• Canonical SMILES: CC(=O)OCC(=O)C1=CC[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=CC(=O)C=C[C@]12C
• InChI: InChI=1S/C23H26O4/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/h7-10,12,17-18H,4-6,11,13H2,1-3H3/t17-,18-,22-,23-/m0/s1
• InChIKey: UFEOMHFPJREVTP-PTRHGPIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S,10S,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),3,6,13-tetraen-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(2S,10S,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),3,6,13-tetraen-14-yl]-2-oxoethyl acetate
• Synonyms: 3,20-Dioxopregna-1,4,9(11),16-tetraen-21-yl Acetate; 21-Hydroxypregna-1,4,9(11),16-tetraene-3,20-dione 21-Acetate; 3,20-Dioxopregna-1,4,9(11),16-tetraen-21-yl Acetate.; 21-(Acetyloxy)-pregna-1,4,9(11),16-tetraene-3,20-dione

Database IDs

• CAS Number: 37413-91-5
• PubChem SID: 162253548
• PubChem CID: 10926647

CALCULATED PROPERTIES

• Acid pKa: 17.389751
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2151134
• LogD (pH = 7.4): 3.2151134
• Log P: 3.2151134
• Molar Refractivity: 106.3782 cm^3
• Polarizability: 40.119556 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 173-175°C

Safety Information

• Storage Condition: Refrigerator