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

C25H40F2N2O6S — CID 169246951

About (4S,5aS,8S,8aR)-N-[(1R,3S,5Z,8R,9R,10R,11S,12R)-3-(difluoromethyl)-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,5Z,8R,9R,10R,11S,12R)-3-(difluoromethyl)-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 169246951) has the molecular formula C25H40F2N2O6S and a molecular weight of 534.67 g/mol. Its IUPAC name is (4S,5aS,8S,8aR)-N-[(1R,3S,5Z,8R,9R,10R,11S,12R)-3-(difluoromethyl)-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,5Z,8R,9R,10R,11S,12R)-3-(difluoromethyl)-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: 169246951
• Molecular Formula: C25H40F2N2O6S
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.26
• IUPAC Name: (4S,5aS,8S,8aR)-N-[(1R,3S,5Z,8R,9R,10R,11S,12R)-3-(difluoromethyl)-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]2C/C=C\C[C@@H](C(F)F)S[C@H]3O[C@H]2[C@H](O)[C@H](O)[C@H]3O)C1
• InChI: InChI=1S/C25H40F2N2O6S/c1-12(2)9-13-7-8-34-21-14(10-13)11-28-17(21)24(33)29-15-5-3-4-6-16(23(26)27)36-25-20(32)18(30)19(31)22(15)35-25/h3-4,12-23,25,28,30-32H,5-11H2,1-2H3,(H,29,33)/b4-3-/t13-,14-,15+,16-,17-,18-,19+,20+,21+,22+,25+/m0/s1
• InChIKey: MKEQICGMWVADHJ-BDIIJHDPSA-N
• XLogP: 1.42
• 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	534.67
LogP ≤ 5	1.42
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,8R,9R,10R,11S,12R)-3-(difluoromethyl)-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,5Z,8R,9R,10R,11S,12R)-3-(difluoromethyl)-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 169246951) is (4S,5aS,8S,8aR)-N-[(1R,3S,5Z,8R,9R,10R,11S,12R)-3-(difluoromethyl)-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,5Z,8R,9R,10R,11S,12R)-3-(difluoromethyl)-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,5Z,8R,9R,10R,11S,12R)-3-(difluoromethyl)-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]2C/C=C\C[C@@H](C(F)F)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,5Z,8R,9R,10R,11S,12R)-3-(difluoromethyl)-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 MKEQICGMWVADHJ-BDIIJHDPSA-N. The full InChI is InChI=1S/C25H40F2N2O6S/c1-12(2)9-13-7-8-34-21-14(10-13)11-28-17(21)24(33)29-15-5-3-4-6-16(23(26)27)36-25-20(32)18(30)19(31)22(15)35-25/h3-4,12-23,25,28,30-32H,5-11H2,1-2H3,(H,29,33)/b4-3-/t13-,14-,15+,16-,17-,18-,19+,20+,21+,22+,25+/m0/s1.

What are the key properties of (4S,5aS,8S,8aR)-N-[(1R,3S,5Z,8R,9R,10R,11S,12R)-3-(difluoromethyl)-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,5Z,8R,9R,10R,11S,12R)-3-(difluoromethyl)-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 534.67 g/mol, XLogP of 1.42, 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,8R,9R,10R,11S,12R)-3-(difluoromethyl)-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 169246951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).