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

C47H50FNO21S — CID 90685343

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

(4S,6S)-6-[2-[(2R,3R)-3-[(2R)-2-[(2S,4S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethyl]sulfinyl-4-oxo-1-phenylazetidin-2-yl]-5-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 90685343) has the molecular formula C47H50FNO21S and a molecular weight of 1015.97 g/mol. Its IUPAC name is (4S,6S)-6-[2-[(2R,3R)-3-[(2R)-2-[(2S,4S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethyl]sulfinyl-4-oxo-1-phenylazetidin-2-yl]-5-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,6S)-6-[2-[(2R,3R)-3-[(2R)-2-[(2S,4S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethyl]sulfinyl-4-oxo-1-phenylazetidin-2-yl]-5-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 90685343
• Molecular Formula: C47H50FNO21S
• Molecular Weight: 1015.97 g/mol
• Exact Mass: 1015.26
• IUPAC Name: (4S,6S)-6-[2-[(2R,3R)-3-[(2R)-2-[(2S,4S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethyl]sulfinyl-4-oxo-1-phenylazetidin-2-yl]-5-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: O=C(O)C1O[C@@H](Oc2cc(-c3ccc(C4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)ccc2[C@@H]2[C@@H](S(=O)C[C@H](O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)C3O)c3ccc(F)cc3)C(=O)N2c2ccccc2)C(O)[C@@H](O)C1O
• InChI: InChI=1S/C47H50FNO21S/c48-23-13-10-20(11-14-23)28(68-47-38(59)33(54)36(57)41(70-47)45(63)64)18-71(65)42-29(49(43(42)60)24-4-2-1-3-5-24)25-15-12-22(16-26(25)67-46-37(58)32(53)35(56)40(69-46)44(61)62)19-6-8-21(9-7-19)39-34(55)31(52)30(51)27(17-50)66-39/h1-16,27-42,46-47,50-59H,17-18H2,(H,61,62)(H,63,64)/t27-,28+,29-,30-,31+,32+,33+,34-,35?,36+,37?,38?,39?,40?,41?,42-,46-,47-,71?/m1/s1
• InChIKey: ZNAGVBMQODSEAM-OIEQXAPBSA-N
• XLogP: -1.87
• TPSA: 360.43 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.97
LogP ≤ 5	-1.87
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

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

The IUPAC name of (4S,6S)-6-[2-[(2R,3R)-3-[(2R)-2-[(2S,4S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethyl]sulfinyl-4-oxo-1-phenylazetidin-2-yl]-5-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 90685343) is (4S,6S)-6-[2-[(2R,3R)-3-[(2R)-2-[(2S,4S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethyl]sulfinyl-4-oxo-1-phenylazetidin-2-yl]-5-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for (4S,6S)-6-[2-[(2R,3R)-3-[(2R)-2-[(2S,4S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethyl]sulfinyl-4-oxo-1-phenylazetidin-2-yl]-5-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)C1O[C@@H](Oc2cc(-c3ccc(C4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)ccc2[C@@H]2[C@@H](S(=O)C[C@H](O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)C3O)c3ccc(F)cc3)C(=O)N2c2ccccc2)C(O)[C@@H](O)C1O.

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

The InChIKey is ZNAGVBMQODSEAM-OIEQXAPBSA-N. The full InChI is InChI=1S/C47H50FNO21S/c48-23-13-10-20(11-14-23)28(68-47-38(59)33(54)36(57)41(70-47)45(63)64)18-71(65)42-29(49(43(42)60)24-4-2-1-3-5-24)25-15-12-22(16-26(25)67-46-37(58)32(53)35(56)40(69-46)44(61)62)19-6-8-21(9-7-19)39-34(55)31(52)30(51)27(17-50)66-39/h1-16,27-42,46-47,50-59H,17-18H2,(H,61,62)(H,63,64)/t27-,28+,29-,30-,31+,32+,33+,34-,35?,36+,37?,38?,39?,40?,41?,42-,46-,47-,71?/m1/s1.

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

(4S,6S)-6-[2-[(2R,3R)-3-[(2R)-2-[(2S,4S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethyl]sulfinyl-4-oxo-1-phenylazetidin-2-yl]-5-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1015.97 g/mol, XLogP of -1.87, 15 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6S)-6-[2-[(2R,3R)-3-[(2R)-2-[(2S,4S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethyl]sulfinyl-4-oxo-1-phenylazetidin-2-yl]-5-[4-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 90685343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).