(4S,5aS,8S,8aR)-N-[(1R,3S,5Z,7R,8R,9R,10R,11S,12R)-3-(fluoromethyl)-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

C26H43FN2O6S — CID 169247045

About (4S,5aS,8S,8aR)-N-[(1R,3S,5Z,7R,8R,9R,10R,11S,12R)-3-(fluoromethyl)-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-(fluoromethyl)-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 169247045) has the molecular formula C26H43FN2O6S and a molecular weight of 530.70 g/mol. Its IUPAC name is (4S,5aS,8S,8aR)-N-[(1R,3S,5Z,7R,8R,9R,10R,11S,12R)-3-(fluoromethyl)-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-(fluoromethyl)-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: 169247045
• Molecular Formula: C26H43FN2O6S
• Molecular Weight: 530.70 g/mol
• Exact Mass: 530.28
• IUPAC Name: (4S,5aS,8S,8aR)-N-[(1R,3S,5Z,7R,8R,9R,10R,11S,12R)-3-(fluoromethyl)-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](CF)C/C=C\[C@H]2C)[C@H](O)[C@@H](O)[C@H]3O)C1
• InChI: InChI=1S/C26H43FN2O6S/c1-13(2)9-15-7-8-34-23-16(10-15)12-28-19(23)25(33)29-18-14(3)5-4-6-17(11-27)36-26-22(32)20(30)21(31)24(18)35-26/h4-5,13-24,26,28,30-32H,6-12H2,1-3H3,(H,29,33)/b5-4-/t14-,15+,16+,17+,18-,19+,20+,21-,22-,23-,24-,26-/m1/s1
• InChIKey: IYQKPHQTAAEHTM-PYCOLPQNSA-N
• XLogP: 1.38
• TPSA: 120.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.70
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-(fluoromethyl)-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-(fluoromethyl)-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 169247045) is (4S,5aS,8S,8aR)-N-[(1R,3S,5Z,7R,8R,9R,10R,11S,12R)-3-(fluoromethyl)-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-(fluoromethyl)-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-(fluoromethyl)-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](CF)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-(fluoromethyl)-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 IYQKPHQTAAEHTM-PYCOLPQNSA-N. The full InChI is InChI=1S/C26H43FN2O6S/c1-13(2)9-15-7-8-34-23-16(10-15)12-28-19(23)25(33)29-18-14(3)5-4-6-17(11-27)36-26-22(32)20(30)21(31)24(18)35-26/h4-5,13-24,26,28,30-32H,6-12H2,1-3H3,(H,29,33)/b5-4-/t14-,15+,16+,17+,18-,19+,20+,21-,22-,23-,24-,26-/m1/s1.

What are the key properties of (4S,5aS,8S,8aR)-N-[(1R,3S,5Z,7R,8R,9R,10R,11S,12R)-3-(fluoromethyl)-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-(fluoromethyl)-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 530.70 g/mol, XLogP of 1.38, 5 rotatable bonds, 5 hydrogen bond donors, and 8 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-(fluoromethyl)-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 169247045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).