Decadron

C₂₂H₃₀FO₈P — CID 9400

About Decadron

Decadron (PubChem CID 9400) has the molecular formula C₂₂H₃₀FO₈P and a molecular weight of 472.45 g/mol. Its IUPAC name is [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: Decadron
• PubChem CID: 9400
• Molecular Formula: C₂₂H₃₀FO₈P
• Molecular Weight: 472.45 g/mol
• Exact Mass: 472.17
• IUPAC Name: [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
• SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O
• InChI: InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
• InChIKey: VQODGRNSFPNSQE-CXSFZGCWSA-N
• XLogP: 2.01
• TPSA: 141.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.45
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Decadron?

The IUPAC name of Decadron (CID 9400) is [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate.

What is the SMILES notation for Decadron?

The canonical SMILES for Decadron is C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O.

What is the InChIKey of Decadron?

The InChIKey is VQODGRNSFPNSQE-CXSFZGCWSA-N. The full InChI is InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1.

What are the key properties of Decadron?

Decadron has a molecular weight of 472.45 g/mol, XLogP of 2.01, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Decadron is sourced from PubChem (CID 9400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 9400 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3920 — approved-drug record (CC BY-SA 4.0)

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