(4R,5S)-3-[(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C68H94N2O6S2 — CID 167615761

About (4R,5S)-3-[(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4R,5S)-3-[(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 167615761) has the molecular formula C68H94N2O6S2 and a molecular weight of 1099.64 g/mol. Its IUPAC name is (4R,5S)-3-[(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R,5S)-3-[(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
• PubChem CID: 167615761
• Molecular Formula: C68H94N2O6S2
• Molecular Weight: 1099.64 g/mol
• Exact Mass: 1098.66
• IUPAC Name: (4R,5S)-3-[(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCS[C@@H](CC)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCS[C@H](CC)C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C
• InChI: InChI=1S/2C34H47NO3S/c2*1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-39-31(5-2)33(36)35-29(3)32(38-34(35)37)30-26-23-22-24-27-30/h2*6-7,9-10,12-13,15-16,18-19,22-24,26-27,29,31-32H,4-5,8,11,14,17,20-21,25,28H2,1-3H3/b2*7-6-,10-9-,13-12-,16-15-,19-18-/t2*29-,31+,32-/m10/s1
• InChIKey: LSGFLXQQDCWKRI-KMTNQGIFSA-N
• XLogP: 19.06
• TPSA: 93.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.64
LogP ≤ 5	19.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?

The IUPAC name of (4R,5S)-3-[(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 167615761) is (4R,5S)-3-[(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4R,5S)-3-[(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4R,5S)-3-[(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCS[C@@H](CC)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCS[C@H](CC)C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C.

What is the InChIKey of (4R,5S)-3-[(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?

The InChIKey is LSGFLXQQDCWKRI-KMTNQGIFSA-N. The full InChI is InChI=1S/2C34H47NO3S/c2*1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-39-31(5-2)33(36)35-29(3)32(38-34(35)37)30-26-23-22-24-27-30/h2*6-7,9-10,12-13,15-16,18-19,22-24,26-27,29,31-32H,4-5,8,11,14,17,20-21,25,28H2,1-3H3/b2*7-6-,10-9-,13-12-,16-15-,19-18-/t2*29-,31+,32-/m10/s1.

What are the key properties of (4R,5S)-3-[(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?

(4R,5S)-3-[(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 1099.64 g/mol, XLogP of 19.06, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-3-[(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one;(4S,5R)-3-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 167615761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).