Prednisolone acetate

C₂₃H₃₀O₆ — CID 5834

About Prednisolone acetate

Prednisolone acetate (PubChem CID 5834) has the molecular formula C₂₃H₃₀O₆ and a molecular weight of 402.49 g/mol. Its IUPAC name is [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: Prednisolone acetate
• PubChem CID: 5834
• Molecular Formula: C₂₃H₃₀O₆
• Molecular Weight: 402.49 g/mol
• Exact Mass: 402.20
• IUPAC Name: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
• SMILES: CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
• InChIKey: LRJOMUJRLNCICJ-JZYPGELDSA-N
• XLogP: 2.13
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.49
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Prednisolone acetate?

The IUPAC name of Prednisolone acetate (CID 5834) is [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

What is the SMILES notation for Prednisolone acetate?

The canonical SMILES for Prednisolone acetate is CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.

What is the InChIKey of Prednisolone acetate?

The InChIKey is LRJOMUJRLNCICJ-JZYPGELDSA-N. The full InChI is InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1.

What are the key properties of Prednisolone acetate?

Prednisolone acetate has a molecular weight of 402.49 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Prednisolone acetate is sourced from PubChem (CID 5834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5834 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2247 — approved-drug record (CC BY-SA 4.0)

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