Prasterone sulfate

C₁₉H₂₈O₅S — CID 12594

About Prasterone sulfate

Prasterone sulfate (PubChem CID 12594) has the molecular formula C₁₉H₂₈O₅S and a molecular weight of 368.50 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: Prasterone sulfate
• PubChem CID: 12594
• Molecular Formula: C₁₉H₂₈O₅S
• Molecular Weight: 368.50 g/mol
• Exact Mass: 368.17
• IUPAC Name: [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• SMILES: C[C@]12CC[C@H](OS(=O)(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
• InChI: InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1
• InChIKey: CZWCKYRVOZZJNM-USOAJAOKSA-N
• XLogP: 3.71
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.50
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Prasterone sulfate?

The IUPAC name of Prasterone sulfate (CID 12594) is [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

What is the SMILES notation for Prasterone sulfate?

The canonical SMILES for Prasterone sulfate is C[C@]12CC[C@H](OS(=O)(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.

What is the InChIKey of Prasterone sulfate?

The InChIKey is CZWCKYRVOZZJNM-USOAJAOKSA-N. The full InChI is InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1.

What are the key properties of Prasterone sulfate?

Prasterone sulfate has a molecular weight of 368.50 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Prasterone sulfate is sourced from PubChem (CID 12594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 12594 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4049 — approved-drug record (CC BY-SA 4.0)

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