(4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C48H42N4O10 — CID 156575128

About (4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 156575128) has the molecular formula C48H42N4O10 and a molecular weight of 834.88 g/mol. Its IUPAC name is (4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 156575128
• Molecular Formula: C48H42N4O10
• Molecular Weight: 834.88 g/mol
• Exact Mass: 834.29
• IUPAC Name: (4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: COc1ccc(-c2c3ccc(=O)cc-3oc3cc(OCc4ccc(OC/C=C/C5=C(C(=O)OCc6ccc(N=[N+]=[N-])cc6)N6C(=O)[C@H]([C@@H](C)O)[C@H]6C5)c(OC)c4)ccc23)c(C)c1
• InChI: InChI=1S/C48H42N4O10/c1-27-20-34(57-3)13-16-36(27)45-37-15-12-33(54)23-41(37)62-42-24-35(14-17-38(42)45)60-26-30-9-18-40(43(21-30)58-4)59-19-5-6-31-22-39-44(28(2)53)47(55)52(39)46(31)48(56)61-25-29-7-10-32(11-8-29)50-51-49/h5-18,20-21,23-24,28,39,44,53H,19,22,25-26H2,1-4H3/b6-5+/t28-,39-,44-/m1/s1
• InChIKey: QAGJOPSAYJSUID-ZKZNWMLPSA-N
• XLogP: 8.96
• TPSA: 182.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.88
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 156575128) is (4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COc1ccc(-c2c3ccc(=O)cc-3oc3cc(OCc4ccc(OC/C=C/C5=C(C(=O)OCc6ccc(N=[N+]=[N-])cc6)N6C(=O)[C@H]([C@@H](C)O)[C@H]6C5)c(OC)c4)ccc23)c(C)c1.

What is the InChIKey of (4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is QAGJOPSAYJSUID-ZKZNWMLPSA-N. The full InChI is InChI=1S/C48H42N4O10/c1-27-20-34(57-3)13-16-36(27)45-37-15-12-33(54)23-41(37)62-42-24-35(14-17-38(42)45)60-26-30-9-18-40(43(21-30)58-4)59-19-5-6-31-22-39-44(28(2)53)47(55)52(39)46(31)48(56)61-25-29-7-10-32(11-8-29)50-51-49/h5-18,20-21,23-24,28,39,44,53H,19,22,25-26H2,1-4H3/b6-5+/t28-,39-,44-/m1/s1.

What are the key properties of (4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 834.88 g/mol, XLogP of 8.96, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-azidophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(E)-3-[2-methoxy-4-[[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl]oxymethyl]phenoxy]prop-1-enyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 156575128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).