11-[10-[1-[3-[[9-(acetyloxymethyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyldecyldisulfanyl]undecanoic acid;sulfur trioxide

C44H62N2O10S4 — CID 160610245

About 11-[10-[1-[3-[[9-(acetyloxymethyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyldecyldisulfanyl]undecanoic acid;sulfur trioxide

11-[10-[1-[3-[[9-(acetyloxymethyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyldecyldisulfanyl]undecanoic acid;sulfur trioxide (PubChem CID 160610245) has the molecular formula C44H62N2O10S4 and a molecular weight of 907.25 g/mol. Its IUPAC name is 11-[10-[1-[3-[[9-(acetyloxymethyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyldecyldisulfanyl]undecanoic acid;sulfur trioxide.

Molecular Properties

• Compound Name: 11-[10-[1-[3-[[9-(acetyloxymethyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyldecyldisulfanyl]undecanoic acid;sulfur trioxide
• PubChem CID: 160610245
• Molecular Formula: C44H62N2O10S4
• Molecular Weight: 907.25 g/mol
• Exact Mass: 906.33
• IUPAC Name: 11-[10-[1-[3-[[9-(acetyloxymethyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyldecyldisulfanyl]undecanoic acid;sulfur trioxide
• SMILES: CC(=O)OCC1c2ccccc2-c2ccc(NC(=O)CCN3C(=O)CC(SCCCCCCCCCCSSCCCCCCCCCCC(=O)O)C3=O)cc21.O=S(=O)=O
• InChI: InChI=1S/C44H62N2O7S3.O3S/c1-33(47)53-32-39-36-21-16-15-20-35(36)37-24-23-34(30-38(37)39)45-41(48)25-26-46-42(49)31-40(44(46)52)54-27-17-11-7-4-5-9-13-19-29-56-55-28-18-12-8-3-2-6-10-14-22-43(50)51;1-4(2)3/h15-16,20-21,23-24,30,39-40H,2-14,17-19,22,25-29,31-32H2,1H3,(H,45,48)(H,50,51)
• InChIKey: RFKQRYURYJMQSA-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 181.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.25
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[10-[1-[3-[[9-(acetyloxymethyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyldecyldisulfanyl]undecanoic acid;sulfur trioxide?

The IUPAC name of 11-[10-[1-[3-[[9-(acetyloxymethyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyldecyldisulfanyl]undecanoic acid;sulfur trioxide (CID 160610245) is 11-[10-[1-[3-[[9-(acetyloxymethyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyldecyldisulfanyl]undecanoic acid;sulfur trioxide.

What is the SMILES notation for 11-[10-[1-[3-[[9-(acetyloxymethyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyldecyldisulfanyl]undecanoic acid;sulfur trioxide?

The canonical SMILES for 11-[10-[1-[3-[[9-(acetyloxymethyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyldecyldisulfanyl]undecanoic acid;sulfur trioxide is CC(=O)OCC1c2ccccc2-c2ccc(NC(=O)CCN3C(=O)CC(SCCCCCCCCCCSSCCCCCCCCCCC(=O)O)C3=O)cc21.O=S(=O)=O.

What is the InChIKey of 11-[10-[1-[3-[[9-(acetyloxymethyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyldecyldisulfanyl]undecanoic acid;sulfur trioxide?

The InChIKey is RFKQRYURYJMQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62N2O7S3.O3S/c1-33(47)53-32-39-36-21-16-15-20-35(36)37-24-23-34(30-38(37)39)45-41(48)25-26-46-42(49)31-40(44(46)52)54-27-17-11-7-4-5-9-13-19-29-56-55-28-18-12-8-3-2-6-10-14-22-43(50)51;1-4(2)3/h15-16,20-21,23-24,30,39-40H,2-14,17-19,22,25-29,31-32H2,1H3,(H,45,48)(H,50,51);.

What are the key properties of 11-[10-[1-[3-[[9-(acetyloxymethyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyldecyldisulfanyl]undecanoic acid;sulfur trioxide?

11-[10-[1-[3-[[9-(acetyloxymethyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyldecyldisulfanyl]undecanoic acid;sulfur trioxide has a molecular weight of 907.25 g/mol, XLogP of 9.64, 30 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[10-[1-[3-[[9-(acetyloxymethyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyldecyldisulfanyl]undecanoic acid;sulfur trioxide is sourced from PubChem (CID 160610245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).