2-oxo-2-[(1S,2S,4R,8S,9S,13S)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14,17-trien-8-yl]ethyl acetate

• ChemBase ID: 159116
• Molecular Formular: C26H32O6
• Molecular Mass: 440.52868
• Monoisotopic Mass: 440.21988874
• SMILES: C1=C[C@]2(C(=CC1=O)CC[C@@H]1C2=CC[C@]2([C@H]1C[C@@H]1[C@]2(OC(O1)(C)C)C(=O)COC(=O)C)C)C
• Canonical SMILES: CC(=O)OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)CC=C2[C@H]1CCC1=CC(=O)C=C[C@]21C)(C)C
• InChI: InChI=1S/C26H32O6/c1-15(27)30-14-21(29)26-22(31-23(2,3)32-26)13-20-18-7-6-16-12-17(28)8-10-24(16,4)19(18)9-11-25(20,26)5/h8-10,12,18,20,22H,6-7,11,13-14H2,1-5H3/t18-,20+,22-,24+,25+,26-/m1/s1
• InChIKey: RXVCRWOAAHYCJZ-HQNWYFPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-[(1S,2S,4R,8S,9S,13S)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-11,14,17-trien-8-yl]ethyl acetate
• IUPAC Traditional name: 2-oxo-2-[(1S,2S,4R,8S,9S,13S)-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-11,14,17-trien-8-yl]ethyl acetate
• Synonyms: 16α,17,21-Trihydroxy-pregna-1,4,9(11)-triene-3,20-dione Cyclic 16,17-Acetate with Acetone; (16α)-21-Acetyloxy-16,17-dihydroxy-16,17-O-isopropylidene-pregna-1,4,9(11)-triene-3,20-dione

Database IDs

• CAS Number: 25092-28-8
• PubChem SID: 162253251
• PubChem CID: 71312810

CALCULATED PROPERTIES

• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.453217
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2448215
• LogD (pH = 7.4): 3.2448215
• Log P: 3.2448215
• Molar Refractivity: 120.4708 cm^3
• Polarizability: 46.56673 Å^3

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane

DETAILS

Toronto Research Chemicals - A187515

Intermediate in the preparation of antiinflammatory compounds.