(4S,5aS,8S,8aR)-N-[(1R,3S,5Z,7R,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

C33H46FN5O6S — CID 169246963

About (4S,5aS,8S,8aR)-N-[(1R,3S,5Z,7R,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

(4S,5aS,8S,8aR)-N-[(1R,3S,5Z,7R,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 169246963) has the molecular formula C33H46FN5O6S and a molecular weight of 659.83 g/mol. Its IUPAC name is (4S,5aS,8S,8aR)-N-[(1R,3S,5Z,7R,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.

Molecular Properties

• Compound Name: (4S,5aS,8S,8aR)-N-[(1R,3S,5Z,7R,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
• PubChem CID: 169246963
• Molecular Formula: C33H46FN5O6S
• Molecular Weight: 659.83 g/mol
• Exact Mass: 659.32
• IUPAC Name: (4S,5aS,8S,8aR)-N-[(1R,3S,5Z,7R,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
• SMILES: CC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@H]2[C@H]3O[C@H](S[C@H](c4cn(-c5ccc(F)cc5)nn4)C/C=C\[C@H]2C)[C@H](O)[C@@H](O)[C@H]3O)C1
• InChI: InChI=1S/C33H46FN5O6S/c1-17(2)13-19-11-12-44-30-20(14-19)15-35-26(30)32(43)36-25-18(3)5-4-6-24(46-33-29(42)27(40)28(41)31(25)45-33)23-16-39(38-37-23)22-9-7-21(34)8-10-22/h4-5,7-10,16-20,24-31,33,35,40-42H,6,11-15H2,1-3H3,(H,36,43)/b5-4-/t18-,19+,20+,24+,25-,26+,27+,28-,29-,30-,31-,33-/m1/s1
• InChIKey: ZJXXZJSNMZGWPA-RPFWISTDSA-N
• XLogP: 2.50
• TPSA: 150.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.83
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5aS,8S,8aR)-N-[(1R,3S,5Z,7R,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?

The IUPAC name of (4S,5aS,8S,8aR)-N-[(1R,3S,5Z,7R,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (CID 169246963) is (4S,5aS,8S,8aR)-N-[(1R,3S,5Z,7R,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.

What is the SMILES notation for (4S,5aS,8S,8aR)-N-[(1R,3S,5Z,7R,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?

The canonical SMILES for (4S,5aS,8S,8aR)-N-[(1R,3S,5Z,7R,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is CC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@H]2[C@H]3O[C@H](S[C@H](c4cn(-c5ccc(F)cc5)nn4)C/C=C\[C@H]2C)[C@H](O)[C@@H](O)[C@H]3O)C1.

What is the InChIKey of (4S,5aS,8S,8aR)-N-[(1R,3S,5Z,7R,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?

The InChIKey is ZJXXZJSNMZGWPA-RPFWISTDSA-N. The full InChI is InChI=1S/C33H46FN5O6S/c1-17(2)13-19-11-12-44-30-20(14-19)15-35-26(30)32(43)36-25-18(3)5-4-6-24(46-33-29(42)27(40)28(41)31(25)45-33)23-16-39(38-37-23)22-9-7-21(34)8-10-22/h4-5,7-10,16-20,24-31,33,35,40-42H,6,11-15H2,1-3H3,(H,36,43)/b5-4-/t18-,19+,20+,24+,25-,26+,27+,28-,29-,30-,31-,33-/m1/s1.

What are the key properties of (4S,5aS,8S,8aR)-N-[(1R,3S,5Z,7R,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?

(4S,5aS,8S,8aR)-N-[(1R,3S,5Z,7R,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide has a molecular weight of 659.83 g/mol, XLogP of 2.50, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5aS,8S,8aR)-N-[(1R,3S,5Z,7R,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is sourced from PubChem (CID 169246963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).