tetrasodium;25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate

C40H44Na4O16S4 — CID 132546783

About tetrasodium;25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate

tetrasodium;25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate (PubChem CID 132546783) has the molecular formula C40H44Na4O16S4 and a molecular weight of 1001.00 g/mol. Its IUPAC name is tetrasodium;25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate.

Molecular Properties

• Compound Name: tetrasodium;25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate
• PubChem CID: 132546783
• Molecular Formula: C40H44Na4O16S4
• Molecular Weight: 1001.00 g/mol
• Exact Mass: 1000.11
• IUPAC Name: tetrasodium;25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate
• SMILES: CCCOc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1OCCC)Cc1cc(S(=O)(=O)[O-])cc(c1OCCC)Cc1cc(S(=O)(=O)[O-])cc(c1OCCC)C2.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C40H48O16S4.4Na/c1-5-9-53-37-25-13-27-19-34(58(44,45)46)21-29(38(27)54-10-6-2)15-31-23-36(60(50,51)52)24-32(40(31)56-12-8-4)16-30-22-35(59(47,48)49)20-28(39(30)55-11-7-3)14-26(37)18-33(17-25)57(41,42)43;;;;/h17-24H,5-16H2,1-4H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;4*+1/p-4
• InChIKey: DNRCPEUOOLWBAW-UHFFFAOYSA-J
• XLogP: -6.85
• TPSA: 265.72 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.00
LogP ≤ 5	-6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrasodium;25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate?

The IUPAC name of tetrasodium;25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate (CID 132546783) is tetrasodium;25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate.

What is the SMILES notation for tetrasodium;25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate?

The canonical SMILES for tetrasodium;25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate is CCCOc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1OCCC)Cc1cc(S(=O)(=O)[O-])cc(c1OCCC)Cc1cc(S(=O)(=O)[O-])cc(c1OCCC)C2.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate?

The InChIKey is DNRCPEUOOLWBAW-UHFFFAOYSA-J. The full InChI is InChI=1S/C40H48O16S4.4Na/c1-5-9-53-37-25-13-27-19-34(58(44,45)46)21-29(38(27)54-10-6-2)15-31-23-36(60(50,51)52)24-32(40(31)56-12-8-4)16-30-22-35(59(47,48)49)20-28(39(30)55-11-7-3)14-26(37)18-33(17-25)57(41,42)43;;;;/h17-24H,5-16H2,1-4H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;4*+1/p-4.

What are the key properties of tetrasodium;25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate?

tetrasodium;25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate has a molecular weight of 1001.00 g/mol, XLogP of -6.85, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate is sourced from PubChem (CID 132546783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).