Etonogestrel

C₂₂H₂₈O₂ — CID 6917715

About Etonogestrel

Etonogestrel (PubChem CID 6917715) has the molecular formula C₂₂H₂₈O₂ and a molecular weight of 324.46 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-11-methylidene-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: Etonogestrel
• PubChem CID: 6917715
• Molecular Formula: C₂₂H₂₈O₂
• Molecular Weight: 324.46 g/mol
• Exact Mass: 324.21
• IUPAC Name: (8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-11-methylidene-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC
• InChI: InChI=1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1
• InChIKey: GCKFUYQCUCGESZ-BPIQYHPVSA-N
• XLogP: 4.05
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	324.46
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Etonogestrel?

The IUPAC name of Etonogestrel (CID 6917715) is (8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-11-methylidene-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for Etonogestrel?

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

What is the InChIKey of Etonogestrel?

The InChIKey is GCKFUYQCUCGESZ-BPIQYHPVSA-N. The full InChI is InChI=1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1.

What are the key properties of Etonogestrel?

Etonogestrel has a molecular weight of 324.46 g/mol, XLogP of 4.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Etonogestrel is sourced from PubChem (CID 6917715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6917715 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1110 — approved-drug record (CC BY-SA 4.0)

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