CID 131869012

C36H56Na4O40S4 — CID 131869012

About CID 131869012

CID 131869012 (PubChem CID 131869012) has the molecular formula C36H56Na4O40S4 and a molecular weight of 1349.03 g/mol.

Molecular Properties

• Compound Name: CID 131869012
• PubChem CID: 131869012
• Molecular Formula: C36H56Na4O40S4
• Molecular Weight: 1349.03 g/mol
• Exact Mass: 1348.08
• IUPAC Name: —
• SMILES: O=C[C@H](O)[C@@H](O[C@H]1O[C@@H]2CO[C@H]([C@H]1O)[C@H]2O[C@@H]1O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](O[C@H]2O[C@@H]3CO[C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](O[C@H]4O[C@@H]5CO[C@@H]([C@H]5O)[C@H]4O)[C@H]3O)[C@H]2OS(=O)(=O)O)[C@H]1O)[C@@H](OS(=O)(=O)O)[C@H](O)CO.[Na].[Na].[Na].[Na]
• InChI: InChI=1S/C36H56O40S4.4Na/c37-1-8(41)20(21(9(42)2-38)73-77(48,49)50)68-33-17(45)27-22(13(66-33)6-61-27)69-34-19(47)29(25(11(4-40)63-34)75-79(54,55)56)72-36-31(76-80(57,58)59)30-23(14(67-36)7-62-30)70-35-18(46)28(24(10(3-39)64-35)74-78(51,52)53)71-32-16(44)26-15(43)12(65-32)5-60-26;;;;/h1,8-36,38-47H,2-7H2,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59);;;;/t8-,9+,10+,11+,12+,13+,14+,15-,16+,17+,18+,19+,20+,21-,22-,23-,24-,25-,26-,27+,28+,29+,30-,31+,32+,33+,34-,35-,36+;;;;/m0..../s1
• InChIKey: LQDYWULTXNEZIK-HFCMDRGSSA-N
• XLogP: -13.34
• TPSA: 593.76 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 36
• Rotatable Bonds: 25
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1349.03
LogP ≤ 5	-13.34
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 131869012?

The IUPAC name of CID 131869012 (CID 131869012) is not available.

What is the SMILES notation for CID 131869012?

The canonical SMILES for CID 131869012 is O=C[C@H](O)[C@@H](O[C@H]1O[C@@H]2CO[C@H]([C@H]1O)[C@H]2O[C@@H]1O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](O[C@H]2O[C@@H]3CO[C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](O[C@H]4O[C@@H]5CO[C@@H]([C@H]5O)[C@H]4O)[C@H]3O)[C@H]2OS(=O)(=O)O)[C@H]1O)[C@@H](OS(=O)(=O)O)[C@H](O)CO.[Na].[Na].[Na].[Na].

What is the InChIKey of CID 131869012?

The InChIKey is LQDYWULTXNEZIK-HFCMDRGSSA-N. The full InChI is InChI=1S/C36H56O40S4.4Na/c37-1-8(41)20(21(9(42)2-38)73-77(48,49)50)68-33-17(45)27-22(13(66-33)6-61-27)69-34-19(47)29(25(11(4-40)63-34)75-79(54,55)56)72-36-31(76-80(57,58)59)30-23(14(67-36)7-62-30)70-35-18(46)28(24(10(3-39)64-35)74-78(51,52)53)71-32-16(44)26-15(43)12(65-32)5-60-26;;;;/h1,8-36,38-47H,2-7H2,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59);;;;/t8-,9+,10+,11+,12+,13+,14+,15-,16+,17+,18+,19+,20+,21-,22-,23-,24-,25-,26-,27+,28+,29+,30-,31+,32+,33+,34-,35-,36+;;;;/m0..../s1.

What are the key properties of CID 131869012?

CID 131869012 has a molecular weight of 1349.03 g/mol, XLogP of -13.34, 25 rotatable bonds, 14 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for CID 131869012 is sourced from PubChem (CID 131869012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).