[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-octadecanoyloxy-2-(2,3,5-triiodobenzoyl)oxypropoxy]oxan-2-yl]methanesulfonic acid

C34H53I3O12S — CID 46850559

About [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-octadecanoyloxy-2-(2,3,5-triiodobenzoyl)oxypropoxy]oxan-2-yl]methanesulfonic acid

[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-octadecanoyloxy-2-(2,3,5-triiodobenzoyl)oxypropoxy]oxan-2-yl]methanesulfonic acid (PubChem CID 46850559) has the molecular formula C34H53I3O12S and a molecular weight of 1066.56 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-octadecanoyloxy-2-(2,3,5-triiodobenzoyl)oxypropoxy]oxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-octadecanoyloxy-2-(2,3,5-triiodobenzoyl)oxypropoxy]oxan-2-yl]methanesulfonic acid
• PubChem CID: 46850559
• Molecular Formula: C34H53I3O12S
• Molecular Weight: 1066.56 g/mol
• Exact Mass: 1066.04
• IUPAC Name: [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-octadecanoyloxy-2-(2,3,5-triiodobenzoyl)oxypropoxy]oxan-2-yl]methanesulfonic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)c1cc(I)cc(I)c1I
• InChI: InChI=1S/C34H53I3O12S/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)/t24?,27-,30-,31+,32-,34+/m1/s1
• InChIKey: NJTKPMKHJRNISU-SHOCAUBGSA-N
• XLogP: 6.54
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.56
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-octadecanoyloxy-2-(2,3,5-triiodobenzoyl)oxypropoxy]oxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-octadecanoyloxy-2-(2,3,5-triiodobenzoyl)oxypropoxy]oxan-2-yl]methanesulfonic acid (CID 46850559) is [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-octadecanoyloxy-2-(2,3,5-triiodobenzoyl)oxypropoxy]oxan-2-yl]methanesulfonic acid.

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

The canonical SMILES for [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-octadecanoyloxy-2-(2,3,5-triiodobenzoyl)oxypropoxy]oxan-2-yl]methanesulfonic acid is CCCCCCCCCCCCCCCCCC(=O)OCC(CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)c1cc(I)cc(I)c1I.

What is the InChIKey of [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-octadecanoyloxy-2-(2,3,5-triiodobenzoyl)oxypropoxy]oxan-2-yl]methanesulfonic acid?

The InChIKey is NJTKPMKHJRNISU-SHOCAUBGSA-N. The full InChI is InChI=1S/C34H53I3O12S/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)/t24?,27-,30-,31+,32-,34+/m1/s1.

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

[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-octadecanoyloxy-2-(2,3,5-triiodobenzoyl)oxypropoxy]oxan-2-yl]methanesulfonic acid has a molecular weight of 1066.56 g/mol, XLogP of 6.54, 25 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-octadecanoyloxy-2-(2,3,5-triiodobenzoyl)oxypropoxy]oxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 46850559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).