sodium [3,4,5-trihydroxy-6-[3-octadecanoyloxy-2-(2,3,5-triiodobenzoyl)oxypropoxy]oxan-2-yl]methanesulfonate

C34H52I3NaO12S — CID 59439972

About sodium [3,4,5-trihydroxy-6-[3-octadecanoyloxy-2-(2,3,5-triiodobenzoyl)oxypropoxy]oxan-2-yl]methanesulfonate

sodium [3,4,5-trihydroxy-6-[3-octadecanoyloxy-2-(2,3,5-triiodobenzoyl)oxypropoxy]oxan-2-yl]methanesulfonate (PubChem CID 59439972) has the molecular formula C34H52I3NaO12S and a molecular weight of 1088.55 g/mol. Its IUPAC name is sodium [3,4,5-trihydroxy-6-[3-octadecanoyloxy-2-(2,3,5-triiodobenzoyl)oxypropoxy]oxan-2-yl]methanesulfonate.

Molecular Properties

• Compound Name: sodium [3,4,5-trihydroxy-6-[3-octadecanoyloxy-2-(2,3,5-triiodobenzoyl)oxypropoxy]oxan-2-yl]methanesulfonate
• PubChem CID: 59439972
• Molecular Formula: C34H52I3NaO12S
• Molecular Weight: 1088.55 g/mol
• Exact Mass: 1088.02
• IUPAC Name: sodium [3,4,5-trihydroxy-6-[3-octadecanoyloxy-2-(2,3,5-triiodobenzoyl)oxypropoxy]oxan-2-yl]methanesulfonate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)[O-])C(O)C(O)C1O)OC(=O)c1cc(I)cc(I)c1I.[Na+]
• InChI: InChI=1S/C34H53I3O12S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(38)46-20-24(48-33(42)25-18-23(35)19-26(36)29(25)37)21-47-34-32(41)31(40)30(39)27(49-34)22-50(43,44)45;/h18-19,24,27,30-32,34,39-41H,2-17,20-22H2,1H3,(H,43,44,45);/q;+1/p-1
• InChIKey: WGEARCDNYMUQFR-UHFFFAOYSA-M
• XLogP: 3.20
• TPSA: 188.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1088.55
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium [3,4,5-trihydroxy-6-[3-octadecanoyloxy-2-(2,3,5-triiodobenzoyl)oxypropoxy]oxan-2-yl]methanesulfonate?

The IUPAC name of sodium [3,4,5-trihydroxy-6-[3-octadecanoyloxy-2-(2,3,5-triiodobenzoyl)oxypropoxy]oxan-2-yl]methanesulfonate (CID 59439972) is sodium [3,4,5-trihydroxy-6-[3-octadecanoyloxy-2-(2,3,5-triiodobenzoyl)oxypropoxy]oxan-2-yl]methanesulfonate.

What is the SMILES notation for sodium [3,4,5-trihydroxy-6-[3-octadecanoyloxy-2-(2,3,5-triiodobenzoyl)oxypropoxy]oxan-2-yl]methanesulfonate?

The canonical SMILES for sodium [3,4,5-trihydroxy-6-[3-octadecanoyloxy-2-(2,3,5-triiodobenzoyl)oxypropoxy]oxan-2-yl]methanesulfonate is CCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)[O-])C(O)C(O)C1O)OC(=O)c1cc(I)cc(I)c1I.[Na+].

What is the InChIKey of sodium [3,4,5-trihydroxy-6-[3-octadecanoyloxy-2-(2,3,5-triiodobenzoyl)oxypropoxy]oxan-2-yl]methanesulfonate?

The InChIKey is WGEARCDNYMUQFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H53I3O12S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(38)46-20-24(48-33(42)25-18-23(35)19-26(36)29(25)37)21-47-34-32(41)31(40)30(39)27(49-34)22-50(43,44)45;/h18-19,24,27,30-32,34,39-41H,2-17,20-22H2,1H3,(H,43,44,45);/q;+1/p-1.

What are the key properties of sodium [3,4,5-trihydroxy-6-[3-octadecanoyloxy-2-(2,3,5-triiodobenzoyl)oxypropoxy]oxan-2-yl]methanesulfonate?

sodium [3,4,5-trihydroxy-6-[3-octadecanoyloxy-2-(2,3,5-triiodobenzoyl)oxypropoxy]oxan-2-yl]methanesulfonate has a molecular weight of 1088.55 g/mol, XLogP of 3.20, 25 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [3,4,5-trihydroxy-6-[3-octadecanoyloxy-2-(2,3,5-triiodobenzoyl)oxypropoxy]oxan-2-yl]methanesulfonate is sourced from PubChem (CID 59439972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).