(4S,6S)-6-[2-[(2R,3R)-3-[2-(4-fluorophenyl)-2-oxoethoxy]-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

C41H40FNO15 — CID 91473150

About (4S,6S)-6-[2-[(2R,3R)-3-[2-(4-fluorophenyl)-2-oxoethoxy]-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-[2-(4-fluorophenyl)-2-oxoethoxy]-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 91473150) has the molecular formula C41H40FNO15 and a molecular weight of 805.76 g/mol. Its IUPAC name is (4S,6S)-6-[2-[(2R,3R)-3-[2-(4-fluorophenyl)-2-oxoethoxy]-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-[2-(4-fluorophenyl)-2-oxoethoxy]-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: 91473150
• Molecular Formula: C41H40FNO15
• Molecular Weight: 805.76 g/mol
• Exact Mass: 805.24
• IUPAC Name: (4S,6S)-6-[2-[(2R,3R)-3-[2-(4-fluorophenyl)-2-oxoethoxy]-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(CO[C@H]1C(=O)N(c2ccccc2)[C@@H]1c1ccc(-c2ccc(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1O[C@@H]1OC(C(=O)O)C(O)[C@H](O)C1O)c1ccc(F)cc1
• InChI: InChI=1S/C41H40FNO15/c42-23-13-10-20(11-14-23)26(45)18-55-37-29(43(39(37)52)24-4-2-1-3-5-24)25-15-12-22(16-27(25)57-41-35(51)32(48)34(50)38(58-41)40(53)54)19-6-8-21(9-7-19)36-33(49)31(47)30(46)28(17-44)56-36/h1-16,28-38,41,44,46-51H,17-18H2,(H,53,54)/t28-,29-,30-,31+,32+,33-,34?,35?,36?,37-,38?,41-/m1/s1
• InChIKey: WOWKXFOUFHWDKZ-ZJCQTXQOSA-N
• XLogP: 0.63
• TPSA: 253.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.76
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-[2-[(2R,3R)-3-[2-(4-fluorophenyl)-2-oxoethoxy]-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-[2-(4-fluorophenyl)-2-oxoethoxy]-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 91473150) is (4S,6S)-6-[2-[(2R,3R)-3-[2-(4-fluorophenyl)-2-oxoethoxy]-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-[2-(4-fluorophenyl)-2-oxoethoxy]-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-[2-(4-fluorophenyl)-2-oxoethoxy]-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(CO[C@H]1C(=O)N(c2ccccc2)[C@@H]1c1ccc(-c2ccc(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1O[C@@H]1OC(C(=O)O)C(O)[C@H](O)C1O)c1ccc(F)cc1.

What is the InChIKey of (4S,6S)-6-[2-[(2R,3R)-3-[2-(4-fluorophenyl)-2-oxoethoxy]-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 WOWKXFOUFHWDKZ-ZJCQTXQOSA-N. The full InChI is InChI=1S/C41H40FNO15/c42-23-13-10-20(11-14-23)26(45)18-55-37-29(43(39(37)52)24-4-2-1-3-5-24)25-15-12-22(16-27(25)57-41-35(51)32(48)34(50)38(58-41)40(53)54)19-6-8-21(9-7-19)36-33(49)31(47)30(46)28(17-44)56-36/h1-16,28-38,41,44,46-51H,17-18H2,(H,53,54)/t28-,29-,30-,31+,32+,33-,34?,35?,36?,37-,38?,41-/m1/s1.

What are the key properties of (4S,6S)-6-[2-[(2R,3R)-3-[2-(4-fluorophenyl)-2-oxoethoxy]-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-[2-(4-fluorophenyl)-2-oxoethoxy]-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 805.76 g/mol, XLogP of 0.63, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6S)-6-[2-[(2R,3R)-3-[2-(4-fluorophenyl)-2-oxoethoxy]-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 91473150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).