(3S,6S)-6-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-[[(2R)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]propyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C41H40FNO14 — CID 71072798

About (3S,6S)-6-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-[[(2R)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]propyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,6S)-6-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-[[(2R)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]propyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 71072798) has the molecular formula C41H40FNO14 and a molecular weight of 789.76 g/mol. Its IUPAC name is (3S,6S)-6-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-[[(2R)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]propyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,6S)-6-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-[[(2R)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]propyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 71072798
• Molecular Formula: C41H40FNO14
• Molecular Weight: 789.76 g/mol
• Exact Mass: 789.24
• IUPAC Name: (3S,6S)-6-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-[[(2R)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]propyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]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[C@@H]5OC=C(O)C(O)C5O)c5ccc(F)cc5)C(=O)N4c4ccccc4)c(O)c3)c2)C(O)C(O)[C@@H]1O
• InChI: InChI=1S/C41H40FNO14/c42-23-12-9-20(10-13-23)30(56-40-35(49)32(46)29(45)19-54-40)16-15-27-31(43(38(27)51)24-6-2-1-3-7-24)26-14-11-22(18-28(26)44)21-5-4-8-25(17-21)55-41-36(50)33(47)34(48)37(57-41)39(52)53/h1-14,17-19,27,30-37,40-41,44-50H,15-16H2,(H,52,53)/t27-,30+,31-,32?,33?,34+,35?,36?,37?,40+,41-/m1/s1
• InChIKey: JQTBHALIEYLTSG-YTJWDCDHSA-N
• XLogP: 3.19
• TPSA: 236.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.76
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-[[(2R)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]propyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3S,6S)-6-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-[[(2R)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]propyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 71072798) is (3S,6S)-6-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-[[(2R)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]propyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,6S)-6-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-[[(2R)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]propyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,6S)-6-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-[[(2R)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]propyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]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[C@@H]5OC=C(O)C(O)C5O)c5ccc(F)cc5)C(=O)N4c4ccccc4)c(O)c3)c2)C(O)C(O)[C@@H]1O.

What is the InChIKey of (3S,6S)-6-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-[[(2R)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]propyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is JQTBHALIEYLTSG-YTJWDCDHSA-N. The full InChI is InChI=1S/C41H40FNO14/c42-23-12-9-20(10-13-23)30(56-40-35(49)32(46)29(45)19-54-40)16-15-27-31(43(38(27)51)24-6-2-1-3-7-24)26-14-11-22(18-28(26)44)21-5-4-8-25(17-21)55-41-36(50)33(47)34(48)37(57-41)39(52)53/h1-14,17-19,27,30-37,40-41,44-50H,15-16H2,(H,52,53)/t27-,30+,31-,32?,33?,34+,35?,36?,37?,40+,41-/m1/s1.

What are the key properties of (3S,6S)-6-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-[[(2R)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]propyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(3S,6S)-6-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-[[(2R)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]propyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 789.76 g/mol, XLogP of 3.19, 12 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-6-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-[[(2R)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]propyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 71072798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).