(E,2S,3S)-2-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxyundec-4-enoic acid

C41H59NO5S2 — CID 118157350

About (E,2S,3S)-2-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxyundec-4-enoic acid

(E,2S,3S)-2-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxyundec-4-enoic acid (PubChem CID 118157350) has the molecular formula C41H59NO5S2 and a molecular weight of 710.06 g/mol. Its IUPAC name is (E,2S,3S)-2-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxyundec-4-enoic acid.

Molecular Properties

• Compound Name: (E,2S,3S)-2-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxyundec-4-enoic acid
• PubChem CID: 118157350
• Molecular Formula: C41H59NO5S2
• Molecular Weight: 710.06 g/mol
• Exact Mass: 709.38
• IUPAC Name: (E,2S,3S)-2-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxyundec-4-enoic acid
• SMILES: CCCCCCCSCCCCCC/C=C/[C@H](C(=O)N1C(=S)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C)[C@@](O)(CCCC)C(=O)O
• InChI: InChI=1S/C41H59NO5S2/c1-5-7-9-13-22-30-49-31-23-14-11-10-12-21-28-35(40(46,38(44)45)29-8-6-2)37(43)42-36(32(3)4)41(47-39(42)48,33-24-17-15-18-25-33)34-26-19-16-20-27-34/h15-21,24-28,32,35-36,46H,5-14,22-23,29-31H2,1-4H3,(H,44,45)/b28-21+/t35-,36+,40+/m1/s1
• InChIKey: QPCOUJBUGBOKDU-WNSQQDEGSA-N
• XLogP: 9.93
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.06
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-2-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxyundec-4-enoic acid?

The IUPAC name of (E,2S,3S)-2-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxyundec-4-enoic acid (CID 118157350) is (E,2S,3S)-2-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxyundec-4-enoic acid.

What is the SMILES notation for (E,2S,3S)-2-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxyundec-4-enoic acid?

The canonical SMILES for (E,2S,3S)-2-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxyundec-4-enoic acid is CCCCCCCSCCCCCC/C=C/[C@H](C(=O)N1C(=S)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C)[C@@](O)(CCCC)C(=O)O.

What is the InChIKey of (E,2S,3S)-2-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxyundec-4-enoic acid?

The InChIKey is QPCOUJBUGBOKDU-WNSQQDEGSA-N. The full InChI is InChI=1S/C41H59NO5S2/c1-5-7-9-13-22-30-49-31-23-14-11-10-12-21-28-35(40(46,38(44)45)29-8-6-2)37(43)42-36(32(3)4)41(47-39(42)48,33-24-17-15-18-25-33)34-26-19-16-20-27-34/h15-21,24-28,32,35-36,46H,5-14,22-23,29-31H2,1-4H3,(H,44,45)/b28-21+/t35-,36+,40+/m1/s1.

What are the key properties of (E,2S,3S)-2-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxyundec-4-enoic acid?

(E,2S,3S)-2-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxyundec-4-enoic acid has a molecular weight of 710.06 g/mol, XLogP of 9.93, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3S)-2-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxyundec-4-enoic acid is sourced from PubChem (CID 118157350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).