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

C36H34FNO10 — CID 71068086

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

(3S,4S,6S)-6-[2-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 71068086) has the molecular formula C36H34FNO10 and a molecular weight of 659.66 g/mol. Its IUPAC name is (3S,4S,6S)-6-[2-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,6S)-6-[2-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 71068086
• Molecular Formula: C36H34FNO10
• Molecular Weight: 659.66 g/mol
• Exact Mass: 659.22
• IUPAC Name: (3S,4S,6S)-6-[2-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: O=C(O)C1O[C@@H](Oc2cc(-c3cccc(O)c3)ccc2[C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccccc2)C(O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C36H34FNO10/c37-22-12-9-19(10-13-22)27(40)16-15-26-29(38(34(26)44)23-6-2-1-3-7-23)25-14-11-21(20-5-4-8-24(39)17-20)18-28(25)47-36-32(43)30(41)31(42)33(48-36)35(45)46/h1-14,17-18,26-27,29-33,36,39-43H,15-16H2,(H,45,46)/t26-,27+,29-,30+,31+,32?,33?,36-/m1/s1
• InChIKey: LRQVHGLLCYPZJM-VYVXFOCXSA-N
• XLogP: 3.69
• TPSA: 177.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.66
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3S,4S,6S)-6-[2-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 71068086) is (3S,4S,6S)-6-[2-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for (3S,4S,6S)-6-[2-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)C1O[C@@H](Oc2cc(-c3cccc(O)c3)ccc2[C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccccc2)C(O)[C@@H](O)[C@@H]1O.

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

The InChIKey is LRQVHGLLCYPZJM-VYVXFOCXSA-N. The full InChI is InChI=1S/C36H34FNO10/c37-22-12-9-19(10-13-22)27(40)16-15-26-29(38(34(26)44)23-6-2-1-3-7-23)25-14-11-21(20-5-4-8-24(39)17-20)18-28(25)47-36-32(43)30(41)31(42)33(48-36)35(45)46/h1-14,17-18,26-27,29-33,36,39-43H,15-16H2,(H,45,46)/t26-,27+,29-,30+,31+,32?,33?,36-/m1/s1.

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

(3S,4S,6S)-6-[2-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 659.66 g/mol, XLogP of 3.69, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6S)-6-[2-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 71068086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).