(2S,3S,4S,5R,6S)-6-[4-[(3R)-1-(4-ethynylphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C32H30FNO9 — CID 11192616

About (2S,3S,4S,5R,6S)-6-[4-[(3R)-1-(4-ethynylphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-[(3R)-1-(4-ethynylphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 11192616) has the molecular formula C32H30FNO9 and a molecular weight of 591.59 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[(3R)-1-(4-ethynylphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-[(3R)-1-(4-ethynylphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 11192616
• Molecular Formula: C32H30FNO9
• Molecular Weight: 591.59 g/mol
• Exact Mass: 591.19
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-[(3R)-1-(4-ethynylphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: C#Cc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)C2c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
• InChI: InChI=1S/C32H30FNO9/c1-2-17-3-11-21(12-4-17)34-25(23(30(34)39)15-16-24(35)18-5-9-20(33)10-6-18)19-7-13-22(14-8-19)42-32-28(38)26(36)27(37)29(43-32)31(40)41/h1,3-14,23-29,32,35-38H,15-16H2,(H,40,41)/t23-,24+,25?,26+,27+,28-,29+,32-/m1/s1
• InChIKey: JEOFJQIYXZBNRR-PUBMDJGYSA-N
• XLogP: 2.30
• TPSA: 156.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.59
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[(3R)-1-(4-ethynylphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[(3R)-1-(4-ethynylphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 11192616) is (2S,3S,4S,5R,6S)-6-[4-[(3R)-1-(4-ethynylphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-[(3R)-1-(4-ethynylphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[(3R)-1-(4-ethynylphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C#Cc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)C2c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-[(3R)-1-(4-ethynylphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is JEOFJQIYXZBNRR-PUBMDJGYSA-N. The full InChI is InChI=1S/C32H30FNO9/c1-2-17-3-11-21(12-4-17)34-25(23(30(34)39)15-16-24(35)18-5-9-20(33)10-6-18)19-7-13-22(14-8-19)42-32-28(38)26(36)27(37)29(43-32)31(40)41/h1,3-14,23-29,32,35-38H,15-16H2,(H,40,41)/t23-,24+,25?,26+,27+,28-,29+,32-/m1/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[4-[(3R)-1-(4-ethynylphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[4-[(3R)-1-(4-ethynylphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 591.59 g/mol, XLogP of 2.30, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-[(3R)-1-(4-ethynylphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 11192616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).