Resibufogenin

C₂₄H₃₂O₄ — CID 6917974

About Resibufogenin

Resibufogenin (PubChem CID 6917974) has the molecular formula C₂₄H₃₂O₄ and a molecular weight of 384.52 g/mol. Its IUPAC name is 5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one.

Molecular Properties

• Compound Name: Resibufogenin
• PubChem CID: 6917974
• Molecular Formula: C₂₄H₃₂O₄
• Molecular Weight: 384.52 g/mol
• Exact Mass: 384.23
• IUPAC Name: 5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
• SMILES: C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132
• InChI: InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19-,20-,22+,23-,24-/m1/s1
• InChIKey: ATLJNLYIJOCWJE-CWMZOUAVSA-N
• XLogP: 4.26
• TPSA: 62.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.52
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Resibufogenin?

The IUPAC name of Resibufogenin (CID 6917974) is 5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one.

What is the SMILES notation for Resibufogenin?

The canonical SMILES for Resibufogenin is C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132.

What is the InChIKey of Resibufogenin?

The InChIKey is ATLJNLYIJOCWJE-CWMZOUAVSA-N. The full InChI is InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19-,20-,22+,23-,24-/m1/s1.

What are the key properties of Resibufogenin?

Resibufogenin has a molecular weight of 384.52 g/mol, XLogP of 4.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Resibufogenin is sourced from PubChem (CID 6917974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6917974 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3523 — approved-drug record (CC BY-SA 4.0)

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