(3S)-6-[2-[(2R,3R)-3-[(2R)-2-[(2S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethyl]sulfonyl-4-oxo-1-phenylazetidin-2-yl]-5-(4-phosphonophenyl)phenoxy]-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid

C41H39FNO20PS — CID 143328248

About (3S)-6-[2-[(2R,3R)-3-[(2R)-2-[(2S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethyl]sulfonyl-4-oxo-1-phenylazetidin-2-yl]-5-(4-phosphonophenyl)phenoxy]-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid

(3S)-6-[2-[(2R,3R)-3-[(2R)-2-[(2S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethyl]sulfonyl-4-oxo-1-phenylazetidin-2-yl]-5-(4-phosphonophenyl)phenoxy]-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid (PubChem CID 143328248) has the molecular formula C41H39FNO20PS and a molecular weight of 947.79 g/mol. Its IUPAC name is (3S)-6-[2-[(2R,3R)-3-[(2R)-2-[(2S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethyl]sulfonyl-4-oxo-1-phenylazetidin-2-yl]-5-(4-phosphonophenyl)phenoxy]-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-6-[2-[(2R,3R)-3-[(2R)-2-[(2S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethyl]sulfonyl-4-oxo-1-phenylazetidin-2-yl]-5-(4-phosphonophenyl)phenoxy]-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid
• PubChem CID: 143328248
• Molecular Formula: C41H39FNO20PS
• Molecular Weight: 947.79 g/mol
• Exact Mass: 947.15
• IUPAC Name: (3S)-6-[2-[(2R,3R)-3-[(2R)-2-[(2S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethyl]sulfonyl-4-oxo-1-phenylazetidin-2-yl]-5-(4-phosphonophenyl)phenoxy]-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid
• SMILES: O=C(O)C1O[C@@H](O[C@@H](CS(=O)(=O)[C@H]2C(=O)N(c3ccccc3)[C@@H]2c2ccc(-c3ccc(P(=O)(O)O)cc3)cc2OC2=C(O)C(O)[C@H](O)C(C(=O)O)O2)c2ccc(F)cc2)C(O)C(O)[C@@H]1O
• InChI: InChI=1S/C41H39FNO20PS/c42-21-11-6-19(7-12-21)26(61-41-33(49)29(45)31(47)35(63-41)39(53)54)17-65(58,59)36-27(43(37(36)50)22-4-2-1-3-5-22)24-15-10-20(18-8-13-23(14-9-18)64(55,56)57)16-25(24)60-40-32(48)28(44)30(46)34(62-40)38(51)52/h1-16,26-31,33-36,41,44-49H,17H2,(H,51,52)(H,53,54)(H2,55,56,57)/t26-,27+,28?,29?,30-,31-,33?,34?,35?,36+,41+/m0/s1
• InChIKey: CCPCTFWHYKCAGI-OEJJSURSSA-N
• XLogP: 0.13
• TPSA: 344.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.79
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S)-6-[2-[(2R,3R)-3-[(2R)-2-[(2S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethyl]sulfonyl-4-oxo-1-phenylazetidin-2-yl]-5-(4-phosphonophenyl)phenoxy]-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid (CID 143328248) is (3S)-6-[2-[(2R,3R)-3-[(2R)-2-[(2S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethyl]sulfonyl-4-oxo-1-phenylazetidin-2-yl]-5-(4-phosphonophenyl)phenoxy]-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid.

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

The canonical SMILES for (3S)-6-[2-[(2R,3R)-3-[(2R)-2-[(2S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethyl]sulfonyl-4-oxo-1-phenylazetidin-2-yl]-5-(4-phosphonophenyl)phenoxy]-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid is O=C(O)C1O[C@@H](O[C@@H](CS(=O)(=O)[C@H]2C(=O)N(c3ccccc3)[C@@H]2c2ccc(-c3ccc(P(=O)(O)O)cc3)cc2OC2=C(O)C(O)[C@H](O)C(C(=O)O)O2)c2ccc(F)cc2)C(O)C(O)[C@@H]1O.

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

The InChIKey is CCPCTFWHYKCAGI-OEJJSURSSA-N. The full InChI is InChI=1S/C41H39FNO20PS/c42-21-11-6-19(7-12-21)26(61-41-33(49)29(45)31(47)35(63-41)39(53)54)17-65(58,59)36-27(43(37(36)50)22-4-2-1-3-5-22)24-15-10-20(18-8-13-23(14-9-18)64(55,56)57)16-25(24)60-40-32(48)28(44)30(46)34(62-40)38(51)52/h1-16,26-31,33-36,41,44-49H,17H2,(H,51,52)(H,53,54)(H2,55,56,57)/t26-,27+,28?,29?,30-,31-,33?,34?,35?,36+,41+/m0/s1.

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

(3S)-6-[2-[(2R,3R)-3-[(2R)-2-[(2S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethyl]sulfonyl-4-oxo-1-phenylazetidin-2-yl]-5-(4-phosphonophenyl)phenoxy]-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid has a molecular weight of 947.79 g/mol, XLogP of 0.13, 14 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-[2-[(2R,3R)-3-[(2R)-2-[(2S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-fluorophenyl)ethyl]sulfonyl-4-oxo-1-phenylazetidin-2-yl]-5-(4-phosphonophenyl)phenoxy]-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid is sourced from PubChem (CID 143328248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).