[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methylsulfonyloxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoate

C57H106O15S — CID 25010401

About [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methylsulfonyloxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoate

[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methylsulfonyloxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoate (PubChem CID 25010401) has the molecular formula C57H106O15S and a molecular weight of 1063.53 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methylsulfonyloxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methylsulfonyloxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoate
• PubChem CID: 25010401
• Molecular Formula: C57H106O15S
• Molecular Weight: 1063.53 g/mol
• Exact Mass: 1062.73
• IUPAC Name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methylsulfonyloxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoate
• SMILES: CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OS(C)(=O)=O)[C@H]2O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H106O15S/c1-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-42(3)37-43(4)38-44(5)39-45(6)55(64)70-53-50(62)47(41-59)68-57(71-56-51(63)52(72-73(7,65)66)49(61)46(40-58)67-56)54(53)69-48(60)36-34-32-30-28-26-23-21-19-17-15-13-11-9-2/h39,42-44,46-47,49-54,56-59,61-63H,8-38,40-41H2,1-7H3/b45-39+/t42-,43-,44-,46+,47+,49+,50+,51+,52-,53-,54+,56+,57+/m0/s1
• InChIKey: VVYWBHYBKKXYOR-BEXBSLBQSA-N
• XLogP: 10.68
• TPSA: 224.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 43
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.53
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methylsulfonyloxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methylsulfonyloxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoate (CID 25010401) is [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methylsulfonyloxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methylsulfonyloxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methylsulfonyloxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoate is CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OS(C)(=O)=O)[C@H]2O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methylsulfonyloxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoate?

The InChIKey is VVYWBHYBKKXYOR-BEXBSLBQSA-N. The full InChI is InChI=1S/C57H106O15S/c1-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-42(3)37-43(4)38-44(5)39-45(6)55(64)70-53-50(62)47(41-59)68-57(71-56-51(63)52(72-73(7,65)66)49(61)46(40-58)67-56)54(53)69-48(60)36-34-32-30-28-26-23-21-19-17-15-13-11-9-2/h39,42-44,46-47,49-54,56-59,61-63H,8-38,40-41H2,1-7H3/b45-39+/t42-,43-,44-,46+,47+,49+,50+,51+,52-,53-,54+,56+,57+/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methylsulfonyloxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoate?

[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methylsulfonyloxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoate has a molecular weight of 1063.53 g/mol, XLogP of 10.68, 43 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methylsulfonyloxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoate is sourced from PubChem (CID 25010401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).