(3R,4S,6S)-6-[3-[3-[(2S,4S,5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C42H42FNO16 — CID 59776322

About (3R,4S,6S)-6-[3-[3-[(2S,4S,5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3R,4S,6S)-6-[3-[3-[(2S,4S,5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 59776322) has the molecular formula C42H42FNO16 and a molecular weight of 835.79 g/mol. Its IUPAC name is (3R,4S,6S)-6-[3-[3-[(2S,4S,5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S,6S)-6-[3-[3-[(2S,4S,5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 59776322
• Molecular Formula: C42H42FNO16
• Molecular Weight: 835.79 g/mol
• Exact Mass: 835.25
• IUPAC Name: (3R,4S,6S)-6-[3-[3-[(2S,4S,5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: O=C(O)C1O[C@@H](Oc2cccc(-c3ccc([C@@H]4[C@@H](CC[C@H](O)c5ccc(F)cc5)C(=O)N4c4ccccc4)c(O[C@@H]4OC(C(=O)O)[C@H](O)[C@H](O)C4O)c3)c2)C(O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C42H42FNO16/c43-22-12-9-19(10-13-22)27(45)16-15-26-29(44(38(26)52)23-6-2-1-3-7-23)25-14-11-21(18-28(25)58-42-35(51)31(47)33(49)37(60-42)40(55)56)20-5-4-8-24(17-20)57-41-34(50)30(46)32(48)36(59-41)39(53)54/h1-14,17-18,26-27,29-37,41-42,45-51H,15-16H2,(H,53,54)(H,55,56)/t26-,27+,29-,30+,31+,32-,33-,34?,35?,36?,37?,41-,42-/m1/s1
• InChIKey: CNNKZQHGRFVRKC-RQIGVYCESA-N
• XLogP: 1.25
• TPSA: 273.44 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.79
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6S)-6-[3-[3-[(2S,4S,5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3R,4S,6S)-6-[3-[3-[(2S,4S,5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 59776322) is (3R,4S,6S)-6-[3-[3-[(2S,4S,5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3R,4S,6S)-6-[3-[3-[(2S,4S,5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3R,4S,6S)-6-[3-[3-[(2S,4S,5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)C1O[C@@H](Oc2cccc(-c3ccc([C@@H]4[C@@H](CC[C@H](O)c5ccc(F)cc5)C(=O)N4c4ccccc4)c(O[C@@H]4OC(C(=O)O)[C@H](O)[C@H](O)C4O)c3)c2)C(O)[C@@H](O)[C@H]1O.

What is the InChIKey of (3R,4S,6S)-6-[3-[3-[(2S,4S,5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is CNNKZQHGRFVRKC-RQIGVYCESA-N. The full InChI is InChI=1S/C42H42FNO16/c43-22-12-9-19(10-13-22)27(45)16-15-26-29(44(38(26)52)23-6-2-1-3-7-23)25-14-11-21(18-28(25)58-42-35(51)31(47)33(49)37(60-42)40(55)56)20-5-4-8-24(17-20)57-41-34(50)30(46)32(48)36(59-41)39(53)54/h1-14,17-18,26-27,29-37,41-42,45-51H,15-16H2,(H,53,54)(H,55,56)/t26-,27+,29-,30+,31+,32-,33-,34?,35?,36?,37?,41-,42-/m1/s1.

What are the key properties of (3R,4S,6S)-6-[3-[3-[(2S,4S,5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(3R,4S,6S)-6-[3-[3-[(2S,4S,5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 835.79 g/mol, XLogP of 1.25, 13 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6S)-6-[3-[3-[(2S,4S,5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 59776322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).