Cortisol acetate

C₂₃H₃₂O₆ — CID 5744

About Cortisol acetate

Cortisol acetate (PubChem CID 5744) has the molecular formula C₂₃H₃₂O₆ and a molecular weight of 404.50 g/mol. Its IUPAC name is [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: Cortisol acetate
• PubChem CID: 5744
• Molecular Formula: C₂₃H₃₂O₆
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.22
• IUPAC Name: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-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)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C23H32O6/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/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
• InChIKey: ALEXXDVDDISNDU-JZYPGELDSA-N
• XLogP: 2.35
• 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	404.50
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Cortisol acetate?

The IUPAC name of Cortisol acetate (CID 5744) is [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

What is the SMILES notation for Cortisol acetate?

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

What is the InChIKey of Cortisol acetate?

The InChIKey is ALEXXDVDDISNDU-JZYPGELDSA-N. The full InChI is InChI=1S/C23H32O6/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/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1.

What are the key properties of Cortisol acetate?

Cortisol acetate has a molecular weight of 404.50 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Cortisol acetate is sourced from PubChem (CID 5744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5744 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4213 — approved-drug record (CC BY-SA 4.0)

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