Cortisone acetate

C₂₃H₃₀O₆ — CID 5745

About Cortisone acetate

Cortisone acetate (PubChem CID 5745) has the molecular formula C₂₃H₃₀O₆ and a molecular weight of 402.49 g/mol. Its IUPAC name is [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: Cortisone acetate
• PubChem CID: 5745
• Molecular Formula: C₂₃H₃₀O₆
• Molecular Weight: 402.49 g/mol
• Exact Mass: 402.20
• IUPAC Name: [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
• SMILES: CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=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/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1
• InChIKey: ITRJWOMZKQRYTA-RFZYENFJSA-N
• XLogP: 2.56
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• 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	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Cortisone acetate?

The IUPAC name of Cortisone acetate (CID 5745) is [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

What is the SMILES notation for Cortisone acetate?

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

What is the InChIKey of Cortisone acetate?

The InChIKey is ITRJWOMZKQRYTA-RFZYENFJSA-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/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1.

What are the key properties of Cortisone acetate?

Cortisone acetate has a molecular weight of 402.49 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Cortisone acetate is sourced from PubChem (CID 5745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5745 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 734 — approved-drug record (CC BY-SA 4.0)

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