Atractyloside sodium salt(RG)

C30H46KO16S2 — CID 156594364

About Atractyloside sodium salt(RG)

Atractyloside sodium salt(RG) (PubChem CID 156594364) has the molecular formula C30H46KO16S2 and a molecular weight of 765.91 g/mol.

Molecular Properties

• Compound Name: Atractyloside sodium salt(RG)
• PubChem CID: 156594364
• Molecular Formula: C30H46KO16S2
• Molecular Weight: 765.91 g/mol
• Exact Mass: 765.19
• IUPAC Name: —
• SMILES: C=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@@H](C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1O.[K]
• InChI: InChI=1S/C30H46O16S2.K/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);/t16-,17-,18-,19-,20-,21+,23-,24+,25-,26+,28-,29-,30-;/m1./s1
• InChIKey: DMODBUNAAVVOKD-FLPKXFLTSA-N
• XLogP: 1.29
• TPSA: 249.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.91
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Atractyloside sodium salt(RG)?

The IUPAC name of Atractyloside sodium salt(RG) (CID 156594364) is not available.

What is the SMILES notation for Atractyloside sodium salt(RG)?

The canonical SMILES for Atractyloside sodium salt(RG) is C=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@@H](C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1O.[K].

What is the InChIKey of Atractyloside sodium salt(RG)?

The InChIKey is DMODBUNAAVVOKD-FLPKXFLTSA-N. The full InChI is InChI=1S/C30H46O16S2.K/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);/t16-,17-,18-,19-,20-,21+,23-,24+,25-,26+,28-,29-,30-;/m1./s1.

What are the key properties of Atractyloside sodium salt(RG)?

Atractyloside sodium salt(RG) has a molecular weight of 765.91 g/mol, XLogP of 1.29, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for Atractyloside sodium salt(RG) is sourced from PubChem (CID 156594364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).