(4S,5aS,8aR)-N-[(3S,5Z,8R,9R)-3-ethynyl-11-hydroperoxy-10-hydroxy-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

C26H40N2O6S — CID 170360229

About (4S,5aS,8aR)-N-[(3S,5Z,8R,9R)-3-ethynyl-11-hydroperoxy-10-hydroxy-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,8aR)-N-[(3S,5Z,8R,9R)-3-ethynyl-11-hydroperoxy-10-hydroxy-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 170360229) has the molecular formula C26H40N2O6S and a molecular weight of 508.68 g/mol. Its IUPAC name is (4S,5aS,8aR)-N-[(3S,5Z,8R,9R)-3-ethynyl-11-hydroperoxy-10-hydroxy-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,8aR)-N-[(3S,5Z,8R,9R)-3-ethynyl-11-hydroperoxy-10-hydroxy-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: 170360229
• Molecular Formula: C26H40N2O6S
• Molecular Weight: 508.68 g/mol
• Exact Mass: 508.26
• IUPAC Name: (4S,5aS,8aR)-N-[(3S,5Z,8R,9R)-3-ethynyl-11-hydroperoxy-10-hydroxy-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: C#C[C@@H]1C/C=C\C[C@@H](NC(=O)C2NC[C@@H]3C[C@H](CC(C)C)CCO[C@@H]23)[C@H]2OC(CC(OO)C2O)S1
• InChI: InChI=1S/C26H40N2O6S/c1-4-18-7-5-6-8-19(25-23(29)20(34-31)13-21(33-25)35-18)28-26(30)22-24-17(14-27-22)12-16(9-10-32-24)11-15(2)3/h1,5-6,15-25,27,29,31H,7-14H2,2-3H3,(H,28,30)/b6-5-/t16-,17-,18+,19+,20?,21?,22?,23?,24+,25+/m0/s1
• InChIKey: SWBMSXXKGHTCGN-BBKDLIITSA-N
• XLogP: 2.32
• TPSA: 109.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.68
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5aS,8aR)-N-[(3S,5Z,8R,9R)-3-ethynyl-11-hydroperoxy-10-hydroxy-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,8aR)-N-[(3S,5Z,8R,9R)-3-ethynyl-11-hydroperoxy-10-hydroxy-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 170360229) is (4S,5aS,8aR)-N-[(3S,5Z,8R,9R)-3-ethynyl-11-hydroperoxy-10-hydroxy-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,8aR)-N-[(3S,5Z,8R,9R)-3-ethynyl-11-hydroperoxy-10-hydroxy-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,8aR)-N-[(3S,5Z,8R,9R)-3-ethynyl-11-hydroperoxy-10-hydroxy-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 C#C[C@@H]1C/C=C\C[C@@H](NC(=O)C2NC[C@@H]3C[C@H](CC(C)C)CCO[C@@H]23)[C@H]2OC(CC(OO)C2O)S1.

What is the InChIKey of (4S,5aS,8aR)-N-[(3S,5Z,8R,9R)-3-ethynyl-11-hydroperoxy-10-hydroxy-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 SWBMSXXKGHTCGN-BBKDLIITSA-N. The full InChI is InChI=1S/C26H40N2O6S/c1-4-18-7-5-6-8-19(25-23(29)20(34-31)13-21(33-25)35-18)28-26(30)22-24-17(14-27-22)12-16(9-10-32-24)11-15(2)3/h1,5-6,15-25,27,29,31H,7-14H2,2-3H3,(H,28,30)/b6-5-/t16-,17-,18+,19+,20?,21?,22?,23?,24+,25+/m0/s1.

What are the key properties of (4S,5aS,8aR)-N-[(3S,5Z,8R,9R)-3-ethynyl-11-hydroperoxy-10-hydroxy-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,8aR)-N-[(3S,5Z,8R,9R)-3-ethynyl-11-hydroperoxy-10-hydroxy-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 508.68 g/mol, XLogP of 2.32, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5aS,8aR)-N-[(3S,5Z,8R,9R)-3-ethynyl-11-hydroperoxy-10-hydroxy-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 170360229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).