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methylprednisolone acetate

methylprednisolone acetate

CAS: 53-36-1

Formula: C24H32O6

SMILES: [H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C

IUPAC: 2-[(1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-1,10-dihydroxy-5,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate

InChI: InChI=1S/C24H32O6/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/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16+,17-,19-,21+,22-,23+,24+/m0/s1

Composition: C (69.21%), H (7.74%), O (23.05%)

Molar Mass: 416.514

Atom Count: 62

Heavy Atom Count: 30

Properties
Properties
Common Names 6α-methylprednisolone acetate; M-predrol; methylprednisolone 21-acetate; methylprednisolone acetate
Aromatic Ring Count 0
Asymmetric Atom Count 8
Exact Mass 416.21988875
Formal Charge 0
FSP3 0.71
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 2
InChIKey PLBHSZGDDKCEHR-LFYFAGGJSA-N
Lipinski's Rule of Five 1
Molar Refractivity 112.19
Topological Polar Surface Area 100.9
Polarizability 43.72
Ring Count 4
Rotatable Bond Count 4

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