(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,3S,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(2H-triazol-4-yl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

C26H41N5O6S — CID 174143564

About (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,3S,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(2H-triazol-4-yl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,3S,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(2H-triazol-4-yl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 174143564) has the molecular formula C26H41N5O6S and a molecular weight of 551.71 g/mol. Its IUPAC name is (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,3S,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(2H-triazol-4-yl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-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)-4-(2-methylpropyl)-N-[(1R,3S,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(2H-triazol-4-yl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
• PubChem CID: 174143564
• Molecular Formula: C26H41N5O6S
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.28
• IUPAC Name: (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,3S,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(2H-triazol-4-yl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-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[nH]n3)S[C@H]3O[C@H]2[C@H](O)[C@H](O)[C@H]3O)C1
• InChI: InChI=1S/C26H41N5O6S/c1-13(2)9-14-7-8-36-23-15(10-14)11-27-19(23)25(35)29-16-5-3-4-6-18(17-12-28-31-30-17)38-26-22(34)20(32)21(33)24(16)37-26/h3-4,12-16,18-24,26-27,32-34H,5-11H2,1-2H3,(H,29,35)(H,28,30,31)/t14-,15-,16+,18-,19-,20-,21+,22+,23+,24+,26+/m0/s1
• InChIKey: JUHNHDWNLBJWBC-SERGHSHDSA-N
• XLogP: 0.65
• TPSA: 161.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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)-4-(2-methylpropyl)-N-[(1R,3S,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(2H-triazol-4-yl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-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)-4-(2-methylpropyl)-N-[(1R,3S,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(2H-triazol-4-yl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (CID 174143564) is (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,3S,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(2H-triazol-4-yl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-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)-4-(2-methylpropyl)-N-[(1R,3S,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(2H-triazol-4-yl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-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)-4-(2-methylpropyl)-N-[(1R,3S,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(2H-triazol-4-yl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-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[nH]n3)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)-4-(2-methylpropyl)-N-[(1R,3S,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(2H-triazol-4-yl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?

The InChIKey is JUHNHDWNLBJWBC-SERGHSHDSA-N. The full InChI is InChI=1S/C26H41N5O6S/c1-13(2)9-14-7-8-36-23-15(10-14)11-27-19(23)25(35)29-16-5-3-4-6-18(17-12-28-31-30-17)38-26-22(34)20(32)21(33)24(16)37-26/h3-4,12-16,18-24,26-27,32-34H,5-11H2,1-2H3,(H,29,35)(H,28,30,31)/t14-,15-,16+,18-,19-,20-,21+,22+,23+,24+,26+/m0/s1.

What are the key properties of (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,3S,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(2H-triazol-4-yl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?

(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,3S,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(2H-triazol-4-yl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide has a molecular weight of 551.71 g/mol, XLogP of 0.65, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,3S,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(2H-triazol-4-yl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is sourced from PubChem (CID 174143564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).