(3S,4S,6S)-6-[(1R)-1-(4-fluorophenyl)-2-[(2R,3R)-2-[2-hydroxy-4-(4-phosphonophenyl)phenyl]-4-oxo-1-phenylazetidin-3-yl]sulfonylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C35H33FNO14PS — CID 90865934

IUPAC(3S,4S,6S)-6-[(1R)-1-(4-fluorophenyl)-2-[(2R,3R)-2-[2-hydroxy-4-(4-phosphonophenyl)phenyl]-4-oxo-1-phenylazetidin-3-yl]sulfonylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=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)cc2O)c2ccc(F)cc2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C35H33FNO14PS/c36-21-11-6-19(7-12-21)26(50-35-30(41)28(39)29(40)31(51-35)34(43)44)17-53(48,49)32-27(37(33(32)42)22-4-2-1-3-5-22)24-15-10-20(16-25(24)38)18-8-13-23(14-9-18)52(45,46)47/h1-16,26-32,35,38-41H,17H2,(H,43,44)(H2,45,46,47)/t26-,27+,28-,29-,30?,31?,32+,35+/m0/s1
InChIKeyDZCURCNCRGQCBK-HJEDSFSISA-N
MW773.68 g/mol
LogP1.52
Rot. Bonds11

About (3S,4S,6S)-6-[(1R)-1-(4-fluorophenyl)-2-[(2R,3R)-2-[2-hydroxy-4-(4-phosphonophenyl)phenyl]-4-oxo-1-phenylazetidin-3-yl]sulfonylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,4S,6S)-6-[(1R)-1-(4-fluorophenyl)-2-[(2R,3R)-2-[2-hydroxy-4-(4-phosphonophenyl)phenyl]-4-oxo-1-phenylazetidin-3-yl]sulfonylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 90865934) has the molecular formula C35H33FNO14PS and a molecular weight of 773.68 g/mol. Its IUPAC name is (3S,4S,6S)-6-[(1R)-1-(4-fluorophenyl)-2-[(2R,3R)-2-[2-hydroxy-4-(4-phosphonophenyl)phenyl]-4-oxo-1-phenylazetidin-3-yl]sulfonylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,6S)-6-[(1R)-1-(4-fluorophenyl)-2-[(2R,3R)-2-[2-hydroxy-4-(4-phosphonophenyl)phenyl]-4-oxo-1-phenylazetidin-3-yl]sulfonylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID90865934
Molecular FormulaC35H33FNO14PS
Molecular Weight773.68 g/mol
Exact Mass773.13
IUPAC Name(3S,4S,6S)-6-[(1R)-1-(4-fluorophenyl)-2-[(2R,3R)-2-[2-hydroxy-4-(4-phosphonophenyl)phenyl]-4-oxo-1-phenylazetidin-3-yl]sulfonylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=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)cc2O)c2ccc(F)cc2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C35H33FNO14PS/c36-21-11-6-19(7-12-21)26(50-35-30(41)28(39)29(40)31(51-35)34(43)44)17-53(48,49)32-27(37(33(32)42)22-4-2-1-3-5-22)24-15-10-20(16-25(24)38)18-8-13-23(14-9-18)52(45,46)47/h1-16,26-32,35,38-41H,17H2,(H,43,44)(H2,45,46,47)/t26-,27+,28-,29-,30?,31?,32+,35+/m0/s1
InChIKeyDZCURCNCRGQCBK-HJEDSFSISA-N
XLogP1.52
TPSA248.66 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.68
LogP ≤ 51.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3S,4S,6S)-6-[(1R)-1-(4-fluorophenyl)-2-[(2R,3R)-2-[2-hydroxy-4-(4-phosphonophenyl)phenyl]-4-oxo-1-phenylazetidin-3-yl]sulfonylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-6-[(1R)-1-(4-fluorophenyl)-2-[(2R,3R)-2-[2-hydroxy-4-(4-phosphonophenyl)phenyl]-4-oxo-1-phenylazetidin-3-yl]sulfonylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3S,4S,6S)-6-[(1R)-1-(4-fluorophenyl)-2-[(2R,3R)-2-[2-hydroxy-4-(4-phosphonophenyl)phenyl]-4-oxo-1-phenylazetidin-3-yl]sulfonylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 90865934) is (3S,4S,6S)-6-[(1R)-1-(4-fluorophenyl)-2-[(2R,3R)-2-[2-hydroxy-4-(4-phosphonophenyl)phenyl]-4-oxo-1-phenylazetidin-3-yl]sulfonylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,4S,6S)-6-[(1R)-1-(4-fluorophenyl)-2-[(2R,3R)-2-[2-hydroxy-4-(4-phosphonophenyl)phenyl]-4-oxo-1-phenylazetidin-3-yl]sulfonylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,4S,6S)-6-[(1R)-1-(4-fluorophenyl)-2-[(2R,3R)-2-[2-hydroxy-4-(4-phosphonophenyl)phenyl]-4-oxo-1-phenylazetidin-3-yl]sulfonylethoxy]-3,4,5-trihydroxyoxane-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)cc2O)c2ccc(F)cc2)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,6S)-6-[(1R)-1-(4-fluorophenyl)-2-[(2R,3R)-2-[2-hydroxy-4-(4-phosphonophenyl)phenyl]-4-oxo-1-phenylazetidin-3-yl]sulfonylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is DZCURCNCRGQCBK-HJEDSFSISA-N. The full InChI is InChI=1S/C35H33FNO14PS/c36-21-11-6-19(7-12-21)26(50-35-30(41)28(39)29(40)31(51-35)34(43)44)17-53(48,49)32-27(37(33(32)42)22-4-2-1-3-5-22)24-15-10-20(16-25(24)38)18-8-13-23(14-9-18)52(45,46)47/h1-16,26-32,35,38-41H,17H2,(H,43,44)(H2,45,46,47)/t26-,27+,28-,29-,30?,31?,32+,35+/m0/s1.
What are the key properties of (3S,4S,6S)-6-[(1R)-1-(4-fluorophenyl)-2-[(2R,3R)-2-[2-hydroxy-4-(4-phosphonophenyl)phenyl]-4-oxo-1-phenylazetidin-3-yl]sulfonylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(3S,4S,6S)-6-[(1R)-1-(4-fluorophenyl)-2-[(2R,3R)-2-[2-hydroxy-4-(4-phosphonophenyl)phenyl]-4-oxo-1-phenylazetidin-3-yl]sulfonylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 773.68 g/mol, XLogP of 1.52, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S)-6-[(1R)-1-(4-fluorophenyl)-2-[(2R,3R)-2-[2-hydroxy-4-(4-phosphonophenyl)phenyl]-4-oxo-1-phenylazetidin-3-yl]sulfonylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 90865934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).