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

C32H46FN3O7S — CID 169247150

About (4S,5aS,8S,8aR)-N-[(1R,3S,5Z,8R,9R,10R,11S,12R)-3-[[(4-fluorobenzoyl)amino]methyl]-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-[[(4-fluorobenzoyl)amino]methyl]-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 169247150) has the molecular formula C32H46FN3O7S and a molecular weight of 635.80 g/mol. Its IUPAC name is (4S,5aS,8S,8aR)-N-[(1R,3S,5Z,8R,9R,10R,11S,12R)-3-[[(4-fluorobenzoyl)amino]methyl]-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-[[(4-fluorobenzoyl)amino]methyl]-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: 169247150
• Molecular Formula: C32H46FN3O7S
• Molecular Weight: 635.80 g/mol
• Exact Mass: 635.30
• IUPAC Name: (4S,5aS,8S,8aR)-N-[(1R,3S,5Z,8R,9R,10R,11S,12R)-3-[[(4-fluorobenzoyl)amino]methyl]-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](CNC(=O)c3ccc(F)cc3)S[C@H]3O[C@H]2[C@H](O)[C@H](O)[C@H]3O)C1
• InChI: InChI=1S/C32H46FN3O7S/c1-17(2)13-18-11-12-42-28-20(14-18)15-34-24(28)31(41)36-23-6-4-3-5-22(16-35-30(40)19-7-9-21(33)10-8-19)44-32-27(39)25(37)26(38)29(23)43-32/h3-4,7-10,17-18,20,22-29,32,34,37-39H,5-6,11-16H2,1-2H3,(H,35,40)(H,36,41)/b4-3-/t18-,20-,22-,23+,24-,25-,26+,27+,28+,29+,32+/m0/s1
• InChIKey: MZZLLPVGXKDDLR-WLNAINGPSA-N
• XLogP: 1.73
• TPSA: 149.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.80
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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-[[(4-fluorobenzoyl)amino]methyl]-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-[[(4-fluorobenzoyl)amino]methyl]-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 169247150) is (4S,5aS,8S,8aR)-N-[(1R,3S,5Z,8R,9R,10R,11S,12R)-3-[[(4-fluorobenzoyl)amino]methyl]-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-[[(4-fluorobenzoyl)amino]methyl]-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-[[(4-fluorobenzoyl)amino]methyl]-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](CNC(=O)c3ccc(F)cc3)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-[[(4-fluorobenzoyl)amino]methyl]-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 MZZLLPVGXKDDLR-WLNAINGPSA-N. The full InChI is InChI=1S/C32H46FN3O7S/c1-17(2)13-18-11-12-42-28-20(14-18)15-34-24(28)31(41)36-23-6-4-3-5-22(16-35-30(40)19-7-9-21(33)10-8-19)44-32-27(39)25(37)26(38)29(23)43-32/h3-4,7-10,17-18,20,22-29,32,34,37-39H,5-6,11-16H2,1-2H3,(H,35,40)(H,36,41)/b4-3-/t18-,20-,22-,23+,24-,25-,26+,27+,28+,29+,32+/m0/s1.

What are the key properties of (4S,5aS,8S,8aR)-N-[(1R,3S,5Z,8R,9R,10R,11S,12R)-3-[[(4-fluorobenzoyl)amino]methyl]-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-[[(4-fluorobenzoyl)amino]methyl]-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 635.80 g/mol, XLogP of 1.73, 7 rotatable bonds, 6 hydrogen bond donors, and 9 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-[[(4-fluorobenzoyl)amino]methyl]-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 169247150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).