O-benzhydryl (6R)-4-methyl-3-(oxan-4-yl)-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;oxan-4-ylmethyl trifluoromethanesulfonate

C76H70F3N5O9S4 — CID 172924027

About O-benzhydryl (6R)-4-methyl-3-(oxan-4-yl)-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;oxan-4-ylmethyl trifluoromethanesulfonate

O-benzhydryl (6R)-4-methyl-3-(oxan-4-yl)-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;oxan-4-ylmethyl trifluoromethanesulfonate (PubChem CID 172924027) has the molecular formula C76H70F3N5O9S4 and a molecular weight of 1382.68 g/mol. Its IUPAC name is O-benzhydryl (6R)-4-methyl-3-(oxan-4-yl)-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;oxan-4-ylmethyl trifluoromethanesulfonate.

Molecular Properties

• Compound Name: O-benzhydryl (6R)-4-methyl-3-(oxan-4-yl)-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;oxan-4-ylmethyl trifluoromethanesulfonate
• PubChem CID: 172924027
• Molecular Formula: C76H70F3N5O9S4
• Molecular Weight: 1382.68 g/mol
• Exact Mass: 1381.40
• IUPAC Name: O-benzhydryl (6R)-4-methyl-3-(oxan-4-yl)-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;oxan-4-ylmethyl trifluoromethanesulfonate
• SMILES: CC1S[C@@H]2C(NC(=O)/C(=N\OC(c3ccccc3)(c3ccccc3)c3ccccc3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C(=O)N2C(C(=S)OC(c2ccccc2)c2ccccc2)=C1C1CCOCC1.O=S(=O)(OCC1CCOCC1)C(F)(F)F
• InChI: InChI=1S/C69H59N5O5S3.C7H11F3O4S/c1-47-58(48-42-44-77-45-43-48)61(66(80)78-62(49-26-10-2-11-27-49)50-28-12-3-13-29-50)74-64(76)60(65(74)82-47)71-63(75)59(73-79-69(54-36-20-7-21-37-54,55-38-22-8-23-39-55)56-40-24-9-25-41-56)57-46-81-67(70-57)72-68(51-30-14-4-15-31-51,52-32-16-5-17-33-52)53-34-18-6-19-35-53;8-7(9,10)15(11,12)14-5-6-1-3-13-4-2-6/h2-41,46-48,60,62,65H,42-45H2,1H3,(H,70,72)(H,71,75);6H,1-5H2/b73-59-;/t47?,60?,65-;/m1./s1
• InChIKey: RBTLTYXWSDIXQC-GVDIIIDGSA-N
• XLogP: 15.14
• TPSA: 166.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1382.68
LogP ≤ 5	15.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-benzhydryl (6R)-4-methyl-3-(oxan-4-yl)-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;oxan-4-ylmethyl trifluoromethanesulfonate?

The IUPAC name of O-benzhydryl (6R)-4-methyl-3-(oxan-4-yl)-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;oxan-4-ylmethyl trifluoromethanesulfonate (CID 172924027) is O-benzhydryl (6R)-4-methyl-3-(oxan-4-yl)-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;oxan-4-ylmethyl trifluoromethanesulfonate.

What is the SMILES notation for O-benzhydryl (6R)-4-methyl-3-(oxan-4-yl)-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;oxan-4-ylmethyl trifluoromethanesulfonate?

The canonical SMILES for O-benzhydryl (6R)-4-methyl-3-(oxan-4-yl)-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;oxan-4-ylmethyl trifluoromethanesulfonate is CC1S[C@@H]2C(NC(=O)/C(=N\OC(c3ccccc3)(c3ccccc3)c3ccccc3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C(=O)N2C(C(=S)OC(c2ccccc2)c2ccccc2)=C1C1CCOCC1.O=S(=O)(OCC1CCOCC1)C(F)(F)F.

What is the InChIKey of O-benzhydryl (6R)-4-methyl-3-(oxan-4-yl)-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;oxan-4-ylmethyl trifluoromethanesulfonate?

The InChIKey is RBTLTYXWSDIXQC-GVDIIIDGSA-N. The full InChI is InChI=1S/C69H59N5O5S3.C7H11F3O4S/c1-47-58(48-42-44-77-45-43-48)61(66(80)78-62(49-26-10-2-11-27-49)50-28-12-3-13-29-50)74-64(76)60(65(74)82-47)71-63(75)59(73-79-69(54-36-20-7-21-37-54,55-38-22-8-23-39-55)56-40-24-9-25-41-56)57-46-81-67(70-57)72-68(51-30-14-4-15-31-51,52-32-16-5-17-33-52)53-34-18-6-19-35-53;8-7(9,10)15(11,12)14-5-6-1-3-13-4-2-6/h2-41,46-48,60,62,65H,42-45H2,1H3,(H,70,72)(H,71,75);6H,1-5H2/b73-59-;/t47?,60?,65-;/m1./s1.

What are the key properties of O-benzhydryl (6R)-4-methyl-3-(oxan-4-yl)-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;oxan-4-ylmethyl trifluoromethanesulfonate?

O-benzhydryl (6R)-4-methyl-3-(oxan-4-yl)-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;oxan-4-ylmethyl trifluoromethanesulfonate has a molecular weight of 1382.68 g/mol, XLogP of 15.14, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for O-benzhydryl (6R)-4-methyl-3-(oxan-4-yl)-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;oxan-4-ylmethyl trifluoromethanesulfonate is sourced from PubChem (CID 172924027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).