Methylprednisolone

C₂₂H₃₀O₅ — CID 6741

About Methylprednisolone

Methylprednisolone (PubChem CID 6741) has the molecular formula C₂₂H₃₀O₅ and a molecular weight of 374.48 g/mol. Its IUPAC name is (6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: Methylprednisolone
• PubChem CID: 6741
• Molecular Formula: C₂₂H₃₀O₅
• Molecular Weight: 374.48 g/mol
• Exact Mass: 374.21
• IUPAC Name: (6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
• SMILES: C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12
• InChI: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
• InChIKey: VHRSUDSXCMQTMA-PJHHCJLFSA-N
• XLogP: 1.80
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.48
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Methylprednisolone?

The IUPAC name of Methylprednisolone (CID 6741) is (6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for Methylprednisolone?

The canonical SMILES for Methylprednisolone is C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12.

What is the InChIKey of Methylprednisolone?

The InChIKey is VHRSUDSXCMQTMA-PJHHCJLFSA-N. The full InChI is InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1.

What are the key properties of Methylprednisolone?

Methylprednisolone has a molecular weight of 374.48 g/mol, XLogP of 1.80, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methylprednisolone is sourced from PubChem (CID 6741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6741 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1768 — approved-drug record (CC BY-SA 4.0)

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