Sulprostone

C₂₃H₃₁NO₇S — CID 5312153

About Sulprostone

Sulprostone (PubChem CID 5312153) has the molecular formula C₂₃H₃₁NO₇S and a molecular weight of 465.57 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]-N-methylsulfonylhept-5-enamide.

Molecular Properties

• Compound Name: Sulprostone
• PubChem CID: 5312153
• Molecular Formula: C₂₃H₃₁NO₇S
• Molecular Weight: 465.57 g/mol
• Exact Mass: 465.18
• IUPAC Name: (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]-N-methylsulfonylhept-5-enamide
• SMILES: CS(=O)(=O)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1
• InChI: InChI=1S/C23H31NO7S/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h2,4-7,9-10,13-14,17,19-20,22,25,27H,3,8,11-12,15-16H2,1H3,(H,24,28)/b7-2-,14-13+/t17-,19-,20-,22-/m1/s1
• InChIKey: UQZVCDCIMBLVNR-TWYODKAFSA-N
• XLogP: 1.74
• TPSA: 130.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.57
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Sulprostone?

The IUPAC name of Sulprostone (CID 5312153) is (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]-N-methylsulfonylhept-5-enamide.

What is the SMILES notation for Sulprostone?

The canonical SMILES for Sulprostone is CS(=O)(=O)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1.

What is the InChIKey of Sulprostone?

The InChIKey is UQZVCDCIMBLVNR-TWYODKAFSA-N. The full InChI is InChI=1S/C23H31NO7S/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h2,4-7,9-10,13-14,17,19-20,22,25,27H,3,8,11-12,15-16H2,1H3,(H,24,28)/b7-2-,14-13+/t17-,19-,20-,22-/m1/s1.

What are the key properties of Sulprostone?

Sulprostone has a molecular weight of 465.57 g/mol, XLogP of 1.74, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Sulprostone is sourced from PubChem (CID 5312153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5312153 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2538 — approved-drug record (CC BY-SA 4.0)

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