(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,8S,9R,10R,11R,12S,13R)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

C26H44N2O6S — CID 174143618

About (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,8S,9R,10R,11R,12S,13R)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-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,8S,9R,10R,11R,12S,13R)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 174143618) has the molecular formula C26H44N2O6S and a molecular weight of 512.71 g/mol. Its IUPAC name is (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,8S,9R,10R,11R,12S,13R)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-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,8S,9R,10R,11R,12S,13R)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
• PubChem CID: 174143618
• Molecular Formula: C26H44N2O6S
• Molecular Weight: 512.71 g/mol
• Exact Mass: 512.29
• IUPAC Name: (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,8S,9R,10R,11R,12S,13R)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-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]2[C@H]3O[C@H](SCCCC=C[C@@H]2C)[C@H](O)[C@@H](O)[C@H]3O)C1
• InChI: InChI=1S/C26H44N2O6S/c1-14(2)11-16-8-9-33-23-17(12-16)13-27-19(23)25(32)28-18-15(3)7-5-4-6-10-35-26-22(31)20(29)21(30)24(18)34-26/h5,7,14-24,26-27,29-31H,4,6,8-13H2,1-3H3,(H,28,32)/t15-,16-,17-,18+,19-,20-,21+,22+,23+,24+,26+/m0/s1
• InChIKey: BRBALDJGDYIXGP-SRBDPNCLSA-N
• XLogP: 1.43
• TPSA: 120.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.71
LogP ≤ 5	1.43
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)-4-(2-methylpropyl)-N-[(1R,8S,9R,10R,11R,12S,13R)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-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,8S,9R,10R,11R,12S,13R)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (CID 174143618) is (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,8S,9R,10R,11R,12S,13R)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-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,8S,9R,10R,11R,12S,13R)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-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,8S,9R,10R,11R,12S,13R)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-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]2[C@H]3O[C@H](SCCCC=C[C@@H]2C)[C@H](O)[C@@H](O)[C@H]3O)C1.

What is the InChIKey of (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,8S,9R,10R,11R,12S,13R)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?

The InChIKey is BRBALDJGDYIXGP-SRBDPNCLSA-N. The full InChI is InChI=1S/C26H44N2O6S/c1-14(2)11-16-8-9-33-23-17(12-16)13-27-19(23)25(32)28-18-15(3)7-5-4-6-10-35-26-22(31)20(29)21(30)24(18)34-26/h5,7,14-24,26-27,29-31H,4,6,8-13H2,1-3H3,(H,28,32)/t15-,16-,17-,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,8S,9R,10R,11R,12S,13R)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-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,8S,9R,10R,11R,12S,13R)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide has a molecular weight of 512.71 g/mol, XLogP of 1.43, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,8S,9R,10R,11R,12S,13R)-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is sourced from PubChem (CID 174143618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).