(1S,2R,8S,10S,11S,14R,15S,17S)-14-[2-(acetyloxy)acetyl]-17-hydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl propanoate

• ChemBase ID: 797618
• Molecular Formular: C27H36O7
• Molecular Mass: 472.57054
• Monoisotopic Mass: 472.24610349
• SMILES: CCC(=O)O[C@@]1(CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)COC(=O)C
• Canonical SMILES: CCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C)C(=O)COC(=O)C
• InChI: InChI=1S/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18-,19-,21-,24+,25-,26-,27-/m0/s1
• InChIKey: DALKLAYLIPSCQL-YPYQNWSCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,8S,10S,11S,14R,15S,17S)-14-[2-(acetyloxy)acetyl]-17-hydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl propanoate
• IUPAC Traditional name: advantan
• Synonyms: Methylprednisolone aceponate

Database IDs

• CAS Number: 86401-95-8

CALCULATED PROPERTIES

• Acid pKa: 14.804081
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1427958
• LogD (pH = 7.4): 3.1427956
• Log P: 3.1427958
• Molar Refractivity: 125.9718 cm^3
• Polarizability: 49.399937 Å^3
• Polar Surface Area: 106.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%