2-[(1S,2R,8S,10S,11S,14R,15S)-14-hydroxy-2,8,15-trimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate

• ChemBase ID: 174233
• Molecular Formular: C24H30O6
• Molecular Mass: 414.4914
• Monoisotopic Mass: 414.20423868
• SMILES: C1=CC(=O)C=C2[C@]1([C@@H]1[C@@H](C[C@@H]2C)[C@H]2[C@](CC1=O)([C@](CC2)(C(=O)COC(=O)C)O)C)C
• Canonical SMILES: CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C
• InChI: InChI=1S/C24H30O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,21,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,21+,22-,23-,24-/m0/s1
• InChIKey: KMSUNGHJCVAKKC-CEDBDYPOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,8S,10S,11S,14R,15S)-14-hydroxy-2,8,15-trimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(1S,2R,8S,10S,11S,14R,15S)-14-hydroxy-2,8,15-trimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate
• Synonyms: (6α)-21-(acetyloxy)-17-hydroxy-6-methylpregna-1,4-diene-3,11,20-trione; 17,21-Dihydroxy-6α-methylpregna-1,4-diene-3,11,20-trione 21-Acetate; 6α-Methyl Prednisone 21-Acetate

Database IDs

• CAS Number: 115321-98-7
• PubChem SID: 164230143
• PubChem CID: 29984347

CALCULATED PROPERTIES

• Acid pKa: 12.601158
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3866487
• LogD (pH = 7.4): 2.386646
• Log P: 2.3866487
• Molar Refractivity: 111.2682 cm^3
• Polarizability: 43.176544 Å^3
• Polar Surface Area: 97.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Tetrahydrofuran
• Apperance: White Solid