Clostebol acetate

C₂₁H₂₉ClO₃ — CID 13327

About Clostebol acetate

Clostebol acetate (PubChem CID 13327) has the molecular formula C₂₁H₂₉ClO₃ and a molecular weight of 364.91 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17S)-4-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

• Compound Name: Clostebol acetate
• PubChem CID: 13327
• Molecular Formula: C₂₁H₂₉ClO₃
• Molecular Weight: 364.91 g/mol
• Exact Mass: 364.18
• IUPAC Name: [(8R,9S,10R,13S,14S,17S)-4-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1
• InChIKey: XYGMEFJSKQEBTO-KUJXMBTLSA-N
• XLogP: 5.02
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	364.91
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Clostebol acetate?

The IUPAC name of Clostebol acetate (CID 13327) is [(8R,9S,10R,13S,14S,17S)-4-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.

What is the SMILES notation for Clostebol acetate?

The canonical SMILES for Clostebol acetate is CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of Clostebol acetate?

The InChIKey is XYGMEFJSKQEBTO-KUJXMBTLSA-N. The full InChI is InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1.

What are the key properties of Clostebol acetate?

Clostebol acetate has a molecular weight of 364.91 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Clostebol acetate is sourced from PubChem (CID 13327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 13327 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 716 — approved-drug record (CC BY-SA 4.0)

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