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

C41H40FNO17 — CID 143328185

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

(3S,6S)-6-[3-[3-[(2S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3R)-3-[(2R)-2-(4-fluorophenyl)-2-hydroxyethoxy]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 143328185) has the molecular formula C41H40FNO17 and a molecular weight of 837.76 g/mol. Its IUPAC name is (3S,6S)-6-[3-[3-[(2S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3R)-3-[(2R)-2-(4-fluorophenyl)-2-hydroxyethoxy]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,6S)-6-[3-[3-[(2S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3R)-3-[(2R)-2-(4-fluorophenyl)-2-hydroxyethoxy]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 143328185
• Molecular Formula: C41H40FNO17
• Molecular Weight: 837.76 g/mol
• Exact Mass: 837.23
• IUPAC Name: (3S,6S)-6-[3-[3-[(2S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3R)-3-[(2R)-2-(4-fluorophenyl)-2-hydroxyethoxy]-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](OC[C@H](O)c5ccc(F)cc5)C(=O)N4c4ccccc4)c(O[C@@H]4OC(C(=O)O)[C@@H](O)C(O)C4O)c3)c2)C(O)C(O)[C@@H]1O
• InChI: InChI=1S/C41H40FNO17/c42-21-12-9-18(10-13-21)25(44)17-56-34-27(43(37(34)51)22-6-2-1-3-7-22)24-14-11-20(16-26(24)58-41-33(50)29(46)31(48)36(60-41)39(54)55)19-5-4-8-23(15-19)57-40-32(49)28(45)30(47)35(59-40)38(52)53/h1-16,25,27-36,40-41,44-50H,17H2,(H,52,53)(H,54,55)/t25-,27+,28?,29?,30-,31-,32?,33?,34+,35?,36?,40+,41+/m0/s1
• InChIKey: KCKAPTUQLZEHCA-CNVCXERPSA-N
• XLogP: 0.24
• TPSA: 282.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.76
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of (3S,6S)-6-[3-[3-[(2S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3R)-3-[(2R)-2-(4-fluorophenyl)-2-hydroxyethoxy]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 143328185) is (3S,6S)-6-[3-[3-[(2S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3R)-3-[(2R)-2-(4-fluorophenyl)-2-hydroxyethoxy]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for (3S,6S)-6-[3-[3-[(2S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3R)-3-[(2R)-2-(4-fluorophenyl)-2-hydroxyethoxy]-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](OC[C@H](O)c5ccc(F)cc5)C(=O)N4c4ccccc4)c(O[C@@H]4OC(C(=O)O)[C@@H](O)C(O)C4O)c3)c2)C(O)C(O)[C@@H]1O.

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

The InChIKey is KCKAPTUQLZEHCA-CNVCXERPSA-N. The full InChI is InChI=1S/C41H40FNO17/c42-21-12-9-18(10-13-21)25(44)17-56-34-27(43(37(34)51)22-6-2-1-3-7-22)24-14-11-20(16-26(24)58-41-33(50)29(46)31(48)36(60-41)39(54)55)19-5-4-8-23(15-19)57-40-32(49)28(45)30(47)35(59-40)38(52)53/h1-16,25,27-36,40-41,44-50H,17H2,(H,52,53)(H,54,55)/t25-,27+,28?,29?,30-,31-,32?,33?,34+,35?,36?,40+,41+/m0/s1.

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

(3S,6S)-6-[3-[3-[(2S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3R)-3-[(2R)-2-(4-fluorophenyl)-2-hydroxyethoxy]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 837.76 g/mol, XLogP of 0.24, 13 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-6-[3-[3-[(2S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2R,3R)-3-[(2R)-2-(4-fluorophenyl)-2-hydroxyethoxy]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 143328185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).