Stibatin

C₁₂H₂₀O₁₇Sb₂ — CID 16683013

About Stibatin

Stibatin (PubChem CID 16683013) has the molecular formula C₁₂H₂₀O₁₇Sb₂ and a molecular weight of 679.80 g/mol. Its IUPAC name is (4R,5S,6R)-2-[[(4R,5S,6R)-4-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-oxo-1,3,2λ5-dioxastibinan-2-yl]oxy]-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-oxo-1,3,2λ5-dioxastibinane-4-carboxylic acid.

Molecular Properties

• Compound Name: Stibatin
• PubChem CID: 16683013
• Molecular Formula: C₁₂H₂₀O₁₇Sb₂
• Molecular Weight: 679.80 g/mol
• Exact Mass: 677.88
• IUPAC Name: (4R,5S,6R)-2-[[(4R,5S,6R)-4-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-oxo-1,3,2λ5-dioxastibinan-2-yl]oxy]-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-oxo-1,3,2λ5-dioxastibinane-4-carboxylic acid
• SMILES: O=C(O)[C@@H]1O[Sb](=O)(O[Sb]2(=O)O[C@H]([C@H](O)CO)[C@H](O)[C@H](C(=O)O)O2)O[C@H]([C@H](O)CO)[C@@H]1O
• InChI: InChI=1S/2C6H10O7.3O.2Sb/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;/h2*2-5,7-8,10H,1H2,(H,12,13);;;;;/q2*-2;;;;2*+2/t2*2-,3-,4+,5-;;;;;/m11...../s1
• InChIKey: PFOYFBYIHCVQGB-XCCFGPONSA-N
• XLogP: -6.10
• TPSA: 276.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.80
LogP ≤ 5	-6.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Stibatin?

The IUPAC name of Stibatin (CID 16683013) is (4R,5S,6R)-2-[[(4R,5S,6R)-4-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-oxo-1,3,2λ5-dioxastibinan-2-yl]oxy]-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-oxo-1,3,2λ5-dioxastibinane-4-carboxylic acid.

What is the SMILES notation for Stibatin?

The canonical SMILES for Stibatin is O=C(O)[C@@H]1O[Sb](=O)(O[Sb]2(=O)O[C@H]([C@H](O)CO)[C@H](O)[C@H](C(=O)O)O2)O[C@H]([C@H](O)CO)[C@@H]1O.

What is the InChIKey of Stibatin?

The InChIKey is PFOYFBYIHCVQGB-XCCFGPONSA-N. The full InChI is InChI=1S/2C6H10O7.3O.2Sb/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;/h2*2-5,7-8,10H,1H2,(H,12,13);;;;;/q2*-2;;;;2*+2/t2*2-,3-,4+,5-;;;;;/m11...../s1.

What are the key properties of Stibatin?

Stibatin has a molecular weight of 679.80 g/mol, XLogP of -6.10, 8 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for Stibatin is sourced from PubChem (CID 16683013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 16683013 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4020 — approved-drug record (CC BY-SA 4.0)

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