3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-[(2E,4E)-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylsulfonyl]hepta-2,4-dien-6-yn-2-yl]phenyl]-1-phenylazetidin-2-one

C38H40FNO10S — CID 143276641

About 3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-[(2E,4E)-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylsulfonyl]hepta-2,4-dien-6-yn-2-yl]phenyl]-1-phenylazetidin-2-one

3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-[(2E,4E)-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylsulfonyl]hepta-2,4-dien-6-yn-2-yl]phenyl]-1-phenylazetidin-2-one (PubChem CID 143276641) has the molecular formula C38H40FNO10S and a molecular weight of 721.80 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-[(2E,4E)-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylsulfonyl]hepta-2,4-dien-6-yn-2-yl]phenyl]-1-phenylazetidin-2-one.

Molecular Properties

• Compound Name: 3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-[(2E,4E)-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylsulfonyl]hepta-2,4-dien-6-yn-2-yl]phenyl]-1-phenylazetidin-2-one
• PubChem CID: 143276641
• Molecular Formula: C38H40FNO10S
• Molecular Weight: 721.80 g/mol
• Exact Mass: 721.24
• IUPAC Name: 3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-[(2E,4E)-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylsulfonyl]hepta-2,4-dien-6-yn-2-yl]phenyl]-1-phenylazetidin-2-one
• SMILES: C#C/C(=C\C=C(/C)c1ccc(C2C(CCC(O)c3ccc(F)cc3)C(=O)N2c2ccccc2)c(O)c1)S(=O)(=O)CC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C38H40FNO10S/c1-3-27(51(48,49)21-33-36(45)37(46)35(44)32(20-41)50-33)15-9-22(2)24-12-16-28(31(43)19-24)34-29(38(47)40(34)26-7-5-4-6-8-26)17-18-30(42)23-10-13-25(39)14-11-23/h1,4-16,19,29-30,32-37,41-46H,17-18,20-21H2,2H3/b22-9+,27-15+
• InChIKey: ZGJBRPUGUROXOP-QMZOKPAUSA-N
• XLogP: 2.93
• TPSA: 185.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.80
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-[(2E,4E)-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylsulfonyl]hepta-2,4-dien-6-yn-2-yl]phenyl]-1-phenylazetidin-2-one?

The IUPAC name of 3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-[(2E,4E)-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylsulfonyl]hepta-2,4-dien-6-yn-2-yl]phenyl]-1-phenylazetidin-2-one (CID 143276641) is 3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-[(2E,4E)-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylsulfonyl]hepta-2,4-dien-6-yn-2-yl]phenyl]-1-phenylazetidin-2-one.

What is the SMILES notation for 3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-[(2E,4E)-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylsulfonyl]hepta-2,4-dien-6-yn-2-yl]phenyl]-1-phenylazetidin-2-one?

The canonical SMILES for 3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-[(2E,4E)-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylsulfonyl]hepta-2,4-dien-6-yn-2-yl]phenyl]-1-phenylazetidin-2-one is C#C/C(=C\C=C(/C)c1ccc(C2C(CCC(O)c3ccc(F)cc3)C(=O)N2c2ccccc2)c(O)c1)S(=O)(=O)CC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of 3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-[(2E,4E)-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylsulfonyl]hepta-2,4-dien-6-yn-2-yl]phenyl]-1-phenylazetidin-2-one?

The InChIKey is ZGJBRPUGUROXOP-QMZOKPAUSA-N. The full InChI is InChI=1S/C38H40FNO10S/c1-3-27(51(48,49)21-33-36(45)37(46)35(44)32(20-41)50-33)15-9-22(2)24-12-16-28(31(43)19-24)34-29(38(47)40(34)26-7-5-4-6-8-26)17-18-30(42)23-10-13-25(39)14-11-23/h1,4-16,19,29-30,32-37,41-46H,17-18,20-21H2,2H3/b22-9+,27-15+.

What are the key properties of 3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-[(2E,4E)-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylsulfonyl]hepta-2,4-dien-6-yn-2-yl]phenyl]-1-phenylazetidin-2-one?

3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-[(2E,4E)-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylsulfonyl]hepta-2,4-dien-6-yn-2-yl]phenyl]-1-phenylazetidin-2-one has a molecular weight of 721.80 g/mol, XLogP of 2.93, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-[(2E,4E)-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylsulfonyl]hepta-2,4-dien-6-yn-2-yl]phenyl]-1-phenylazetidin-2-one is sourced from PubChem (CID 143276641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).