(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]sulfanyl-4-oxo-1-phenylazetidin-2-yl]-5-(4-phosphonophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C41H41FNO18PS — CID 91381409

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]sulfanyl-4-oxo-1-phenylazetidin-2-yl]-5-(4-phosphonophenyl)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]sulfanyl-4-oxo-1-phenylazetidin-2-yl]-5-(4-phosphonophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 91381409) has the molecular formula C41H41FNO18PS and a molecular weight of 917.81 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]sulfanyl-4-oxo-1-phenylazetidin-2-yl]-5-(4-phosphonophenyl)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]sulfanyl-4-oxo-1-phenylazetidin-2-yl]-5-(4-phosphonophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 91381409
• Molecular Formula: C41H41FNO18PS
• Molecular Weight: 917.81 g/mol
• Exact Mass: 917.18
• 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]sulfanyl-4-oxo-1-phenylazetidin-2-yl]-5-(4-phosphonophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: O=C(O)C1O[C@@H](Oc2cc(-c3ccc(P(=O)(O)O)cc3)ccc2[C@@H]2[C@@H](SC[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/C41H41FNO18PS/c42-21-11-6-19(7-12-21)26(59-41-33(49)29(45)31(47)35(61-41)39(53)54)17-63-36-27(43(37(36)50)22-4-2-1-3-5-22)24-15-10-20(18-8-13-23(14-9-18)62(55,56)57)16-25(24)58-40-32(48)28(44)30(46)34(60-40)38(51)52/h1-16,26-36,40-41,44-49H,17H2,(H,51,52)(H,53,54)(H2,55,56,57)/t26-,27+,28-,29-,30?,31-,32?,33?,34?,35?,36+,40+,41+/m0/s1
• InChIKey: VJXYOWURBZOQSE-CEYLKSILSA-N
• XLogP: 0.41
• TPSA: 310.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.81
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

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]sulfanyl-4-oxo-1-phenylazetidin-2-yl]-5-(4-phosphonophenyl)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]sulfanyl-4-oxo-1-phenylazetidin-2-yl]-5-(4-phosphonophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 91381409) 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]sulfanyl-4-oxo-1-phenylazetidin-2-yl]-5-(4-phosphonophenyl)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]sulfanyl-4-oxo-1-phenylazetidin-2-yl]-5-(4-phosphonophenyl)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]sulfanyl-4-oxo-1-phenylazetidin-2-yl]-5-(4-phosphonophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)C1O[C@@H](Oc2cc(-c3ccc(P(=O)(O)O)cc3)ccc2[C@@H]2[C@@H](SC[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]sulfanyl-4-oxo-1-phenylazetidin-2-yl]-5-(4-phosphonophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is VJXYOWURBZOQSE-CEYLKSILSA-N. The full InChI is InChI=1S/C41H41FNO18PS/c42-21-11-6-19(7-12-21)26(59-41-33(49)29(45)31(47)35(61-41)39(53)54)17-63-36-27(43(37(36)50)22-4-2-1-3-5-22)24-15-10-20(18-8-13-23(14-9-18)62(55,56)57)16-25(24)58-40-32(48)28(44)30(46)34(60-40)38(51)52/h1-16,26-36,40-41,44-49H,17H2,(H,51,52)(H,53,54)(H2,55,56,57)/t26-,27+,28-,29-,30?,31-,32?,33?,34?,35?,36+,40+,41+/m0/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]sulfanyl-4-oxo-1-phenylazetidin-2-yl]-5-(4-phosphonophenyl)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]sulfanyl-4-oxo-1-phenylazetidin-2-yl]-5-(4-phosphonophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 917.81 g/mol, XLogP of 0.41, 14 rotatable bonds, 10 hydrogen bond donors, and 15 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]sulfanyl-4-oxo-1-phenylazetidin-2-yl]-5-(4-phosphonophenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91381409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).