Vamorolone

C₂₂H₂₈O₄ — CID 3035000

About Vamorolone

Vamorolone (PubChem CID 3035000) has the molecular formula C₂₂H₂₈O₄ and a molecular weight of 356.46 g/mol. Its IUPAC name is (8S,10S,13S,14S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: Vamorolone
• PubChem CID: 3035000
• Molecular Formula: C₂₂H₂₈O₄
• Molecular Weight: 356.46 g/mol
• Exact Mass: 356.20
• IUPAC Name: (8S,10S,13S,14S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
• SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO
• InChI: InChI=1S/C22H28O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h6-8,11,13,16,18,23,26H,4-5,9-10,12H2,1-3H3/t13-,16-,18+,20+,21+,22+/m1/s1
• InChIKey: ZYTXTXAMMDTYDQ-DGEXFFLYSA-N
• XLogP: 2.75
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.46
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Vamorolone?

The IUPAC name of Vamorolone (CID 3035000) is (8S,10S,13S,14S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for Vamorolone?

The canonical SMILES for Vamorolone is C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO.

What is the InChIKey of Vamorolone?

The InChIKey is ZYTXTXAMMDTYDQ-DGEXFFLYSA-N. The full InChI is InChI=1S/C22H28O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h6-8,11,13,16,18,23,26H,4-5,9-10,12H2,1-3H3/t13-,16-,18+,20+,21+,22+/m1/s1.

What are the key properties of Vamorolone?

Vamorolone has a molecular weight of 356.46 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Vamorolone is sourced from PubChem (CID 3035000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3035000 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5749 — approved-drug record (CC BY-SA 4.0)

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