4-[4-[4-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyloxy]phenyl]phenyl]-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol

C43H50FNO13S — CID 143276498

About 4-[4-[4-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyloxy]phenyl]phenyl]-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol

4-[4-[4-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyloxy]phenyl]phenyl]-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol (PubChem CID 143276498) has the molecular formula C43H50FNO13S and a molecular weight of 839.93 g/mol. Its IUPAC name is 4-[4-[4-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyloxy]phenyl]phenyl]-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol.

Molecular Properties

• Compound Name: 4-[4-[4-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyloxy]phenyl]phenyl]-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol
• PubChem CID: 143276498
• Molecular Formula: C43H50FNO13S
• Molecular Weight: 839.93 g/mol
• Exact Mass: 839.30
• IUPAC Name: 4-[4-[4-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyloxy]phenyl]phenyl]-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol
• SMILES: CCC(O)c1ccc(F)cc1.O=C1CC(c2ccc(-c3ccc(OSCC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)cc3)cc2)N1c1ccccc1
• InChI: InChI=1S/C34H39NO12S.C9H11FO/c36-15-24-28(39)30(41)32(43)34(45-24)46-33-25(16-37)44-26(29(40)31(33)42)17-48-47-22-12-10-19(11-13-22)18-6-8-20(9-7-18)23-14-27(38)35(23)21-4-2-1-3-5-21;1-2-9(11)7-3-5-8(10)6-4-7/h1-13,23-26,28-34,36-37,39-43H,14-17H2;3-6,9,11H,2H2,1H3
• InChIKey: PBYBVMWULBNDAN-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 219.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.93
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyloxy]phenyl]phenyl]-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol?

The IUPAC name of 4-[4-[4-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyloxy]phenyl]phenyl]-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol (CID 143276498) is 4-[4-[4-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyloxy]phenyl]phenyl]-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol.

What is the SMILES notation for 4-[4-[4-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyloxy]phenyl]phenyl]-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol?

The canonical SMILES for 4-[4-[4-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyloxy]phenyl]phenyl]-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol is CCC(O)c1ccc(F)cc1.O=C1CC(c2ccc(-c3ccc(OSCC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)cc3)cc2)N1c1ccccc1.

What is the InChIKey of 4-[4-[4-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyloxy]phenyl]phenyl]-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol?

The InChIKey is PBYBVMWULBNDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39NO12S.C9H11FO/c36-15-24-28(39)30(41)32(43)34(45-24)46-33-25(16-37)44-26(29(40)31(33)42)17-48-47-22-12-10-19(11-13-22)18-6-8-20(9-7-18)23-14-27(38)35(23)21-4-2-1-3-5-21;1-2-9(11)7-3-5-8(10)6-4-7/h1-13,23-26,28-34,36-37,39-43H,14-17H2;3-6,9,11H,2H2,1H3.

What are the key properties of 4-[4-[4-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyloxy]phenyl]phenyl]-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol?

4-[4-[4-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyloxy]phenyl]phenyl]-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol has a molecular weight of 839.93 g/mol, XLogP of 2.79, 13 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyloxy]phenyl]phenyl]-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol is sourced from PubChem (CID 143276498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).