Danazol

C₂₂H₂₇NO₂ — CID 28417

About Danazol

Danazol (PubChem CID 28417) has the molecular formula C₂₂H₂₇NO₂ and a molecular weight of 337.46 g/mol. Its IUPAC name is (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol.

Molecular Properties

• Compound Name: Danazol
• PubChem CID: 28417
• Molecular Formula: C₂₂H₂₇NO₂
• Molecular Weight: 337.46 g/mol
• Exact Mass: 337.20
• IUPAC Name: (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol
• SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1
• InChIKey: POZRVZJJTULAOH-LHZXLZLDSA-N
• XLogP: 4.22
• TPSA: 46.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.46
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Danazol?

The IUPAC name of Danazol (CID 28417) is (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol.

What is the SMILES notation for Danazol?

The canonical SMILES for Danazol is C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of Danazol?

The InChIKey is POZRVZJJTULAOH-LHZXLZLDSA-N. The full InChI is InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1.

What are the key properties of Danazol?

Danazol has a molecular weight of 337.46 g/mol, XLogP of 4.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Danazol is sourced from PubChem (CID 28417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 28417 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 779 — approved-drug record (CC BY-SA 4.0)

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