(4S,5aS,8S,8aR)-N-[(1R,3S,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-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

C32H44FN5O6S — CID 174143628

About (4S,5aS,8S,8aR)-N-[(1R,3S,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-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,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-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 174143628) has the molecular formula C32H44FN5O6S and a molecular weight of 645.80 g/mol. Its IUPAC name is (4S,5aS,8S,8aR)-N-[(1R,3S,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-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,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-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: 174143628
• Molecular Formula: C32H44FN5O6S
• Molecular Weight: 645.80 g/mol
• Exact Mass: 645.30
• IUPAC Name: (4S,5aS,8S,8aR)-N-[(1R,3S,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-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]2CC=CC[C@@H](c3cn(-c4ccc(F)cc4)nn3)S[C@H]3O[C@H]2[C@H](O)[C@H](O)[C@H]3O)C1
• InChI: InChI=1S/C32H44FN5O6S/c1-17(2)13-18-11-12-43-29-19(14-18)15-34-25(29)31(42)35-22-5-3-4-6-24(45-32-28(41)26(39)27(40)30(22)44-32)23-16-38(37-36-23)21-9-7-20(33)8-10-21/h3-4,7-10,16-19,22,24-30,32,34,39-41H,5-6,11-15H2,1-2H3,(H,35,42)/t18-,19-,22+,24-,25-,26-,27+,28+,29+,30+,32+/m0/s1
• InChIKey: MAFIATOPTWEKAG-MGWXAECKSA-N
• XLogP: 2.25
• TPSA: 150.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.80
LogP ≤ 5	2.25
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,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-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,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-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 174143628) is (4S,5aS,8S,8aR)-N-[(1R,3S,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-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,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-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,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-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]2CC=CC[C@@H](c3cn(-c4ccc(F)cc4)nn3)S[C@H]3O[C@H]2[C@H](O)[C@H](O)[C@H]3O)C1.

What is the InChIKey of (4S,5aS,8S,8aR)-N-[(1R,3S,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-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 MAFIATOPTWEKAG-MGWXAECKSA-N. The full InChI is InChI=1S/C32H44FN5O6S/c1-17(2)13-18-11-12-43-29-19(14-18)15-34-25(29)31(42)35-22-5-3-4-6-24(45-32-28(41)26(39)27(40)30(22)44-32)23-16-38(37-36-23)21-9-7-20(33)8-10-21/h3-4,7-10,16-19,22,24-30,32,34,39-41H,5-6,11-15H2,1-2H3,(H,35,42)/t18-,19-,22+,24-,25-,26-,27+,28+,29+,30+,32+/m0/s1.

What are the key properties of (4S,5aS,8S,8aR)-N-[(1R,3S,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-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,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-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 645.80 g/mol, XLogP of 2.25, 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,8R,9R,10R,11S,12R)-3-[1-(4-fluorophenyl)triazol-4-yl]-10,11,12-trihydroxy-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 174143628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).