CID 131888567

C24H32K2O11S — CID 131888567

About CID 131888567

CID 131888567 (PubChem CID 131888567) has the molecular formula C24H32K2O11S and a molecular weight of 606.77 g/mol.

Molecular Properties

• Compound Name: CID 131888567
• PubChem CID: 131888567
• Molecular Formula: C24H32K2O11S
• Molecular Weight: 606.77 g/mol
• Exact Mass: 606.09
• IUPAC Name: —
• SMILES: C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OS(=O)(=O)O.[K].[K]
• InChI: InChI=1S/C24H32O11S.2K/c1-24-9-8-14-13-5-3-12(33-23-20(27)18(25)19(26)21(34-23)22(28)29)10-11(13)2-4-15(14)16(24)6-7-17(24)35-36(30,31)32;;/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32);;/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+;;/m1../s1
• InChIKey: JIWWXMXOCPRYIG-LXMSUNLNSA-N
• XLogP: 0.24
• TPSA: 180.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 131888567?

The IUPAC name of CID 131888567 (CID 131888567) is not available.

What is the SMILES notation for CID 131888567?

The canonical SMILES for CID 131888567 is C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OS(=O)(=O)O.[K].[K].

What is the InChIKey of CID 131888567?

The InChIKey is JIWWXMXOCPRYIG-LXMSUNLNSA-N. The full InChI is InChI=1S/C24H32O11S.2K/c1-24-9-8-14-13-5-3-12(33-23-20(27)18(25)19(26)21(34-23)22(28)29)10-11(13)2-4-15(14)16(24)6-7-17(24)35-36(30,31)32;;/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32);;/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+;;/m1../s1.

What are the key properties of CID 131888567?

CID 131888567 has a molecular weight of 606.77 g/mol, XLogP of 0.24, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 131888567 is sourced from PubChem (CID 131888567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).