Methylprednisolone aceponate

 The Methylprednisolone aceponate, with the CAS registry number 86401-95-8, is also known as 11b,17,21-Trihydroxy-6a-methylpregna-1,4-diene-3,20-dione-21-acetate-17-propionate. This chemical's molecular formula is C₂₇H₃₆O₇ and molecular weight is 472.58. It belongs to the product categories of Intermediates & Fine Chemicals; Pharmaceuticals; Steroids; Steroid and Hormone. What's more, its systematic name is (6α,11β)-21-Acetoxy-11-hydroxy-6-methyl-3,20-dioxopregna-1,4-dien-17-yl propionate. Its classification codes are: (1)Anti-Inflammatory Agents; (2)Drug / Therapeutic Agent; (3)Reproductive Effect; (4)Skin / Eye Irritant. It is used as topical cortical steroids hormones.

Physical properties of Methylprednisolone aceponate are: (1)ACD/LogP: 3.294; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.29; (4)ACD/LogD (pH 7.4): 3.29; (5)ACD/BCF (pH 5.5): 187.84; (6)ACD/BCF (pH 7.4): 187.84; (7)ACD/KOC (pH 5.5): 1476.31; (8)ACD/KOC (pH 7.4): 1476.31; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 106.97 Å²; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 123.886 cm³; (15)Molar Volume: 383.192 cm³; (16)Polarizability: 49.112×10^-24cm³; (17)Surface Tension: 50.659 dyne/cm; (18)Density: 1.233 g/cm³; (19)Flash Point: 193.08 °C; (20)Enthalpy of Vaporization: 101.876 kJ/mol; (21)Boiling Point: 595.803 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC(=O)[C@@]1(OC(=O)CC)CC[C@H]2[C@H]4[C@H]([C@@H](O)C[C@]12C)[C@]/3(/C=C\C(=O)\C=C\3[C@@H](C)C4)C)C
(2)Std. 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
(3)Std. InChIKey: DALKLAYLIPSCQL-YPYQNWSCSA-N

The toxicity data is as follows: