Trilostane

C₂₀H₂₇NO₃ — CID 656583

About Trilostane

Trilostane (PubChem CID 656583) has the molecular formula C₂₀H₂₇NO₃ and a molecular weight of 329.44 g/mol. Its IUPAC name is (1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile.

Molecular Properties

• Compound Name: Trilostane
• PubChem CID: 656583
• Molecular Formula: C₂₀H₂₇NO₃
• Molecular Weight: 329.44 g/mol
• Exact Mass: 329.20
• IUPAC Name: (1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile
• SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O
• InChI: InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1
• InChIKey: KVJXBPDAXMEYOA-CXANFOAXSA-N
• XLogP: 3.47
• TPSA: 76.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.44
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
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 Trilostane?

The IUPAC name of Trilostane (CID 656583) is (1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile.

What is the SMILES notation for Trilostane?

The canonical SMILES for Trilostane is C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O.

What is the InChIKey of Trilostane?

The InChIKey is KVJXBPDAXMEYOA-CXANFOAXSA-N. The full InChI is InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1.

What are the key properties of Trilostane?

Trilostane has a molecular weight of 329.44 g/mol, XLogP of 3.47, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Trilostane is sourced from PubChem (CID 656583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 656583 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2746 — approved-drug record (CC BY-SA 4.0)

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