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

C27H46N2O8S — CID 170310085

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

(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4E,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide;formic acid (PubChem CID 170310085) has the molecular formula C27H46N2O8S and a molecular weight of 558.74 g/mol. Its IUPAC name is (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4E,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide;formic acid.

Molecular Properties

• Compound Name: (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4E,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide;formic acid
• PubChem CID: 170310085
• Molecular Formula: C27H46N2O8S
• Molecular Weight: 558.74 g/mol
• Exact Mass: 558.30
• IUPAC Name: (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4E,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide;formic acid
• SMILES: CC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H]2CC(C)(C)/C=C\CS[C@H]3O[C@H]2[C@H](O)[C@H](O)[C@H]3O)C1.O=CO
• InChI: InChI=1S/C26H44N2O6S.CH2O2/c1-14(2)10-15-6-8-33-22-16(11-15)13-27-18(22)24(32)28-17-12-26(3,4)7-5-9-35-25-21(31)19(29)20(30)23(17)34-25;2-1-3/h5,7,14-23,25,27,29-31H,6,8-13H2,1-4H3,(H,28,32);1H,(H,2,3)/b7-5-;/t15-,16-,17+,18-,19-,20+,21+,22+,23+,25+;/m0./s1
• InChIKey: DRWCJGXHLALEHH-VHJOZUNXSA-N
• XLogP: 1.13
• TPSA: 157.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.74
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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,4E,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide;formic acid?

The IUPAC name of (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4E,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide;formic acid (CID 170310085) is (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4E,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide;formic acid.

What is the SMILES notation for (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4E,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide;formic acid?

The canonical SMILES for (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4E,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide;formic acid is CC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H]2CC(C)(C)/C=C\CS[C@H]3O[C@H]2[C@H](O)[C@H](O)[C@H]3O)C1.O=CO.

What is the InChIKey of (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4E,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide;formic acid?

The InChIKey is DRWCJGXHLALEHH-VHJOZUNXSA-N. The full InChI is InChI=1S/C26H44N2O6S.CH2O2/c1-14(2)10-15-6-8-33-22-16(11-15)13-27-18(22)24(32)28-17-12-26(3,4)7-5-9-35-25-21(31)19(29)20(30)23(17)34-25;2-1-3/h5,7,14-23,25,27,29-31H,6,8-13H2,1-4H3,(H,28,32);1H,(H,2,3)/b7-5-;/t15-,16-,17+,18-,19-,20+,21+,22+,23+,25+;/m0./s1.

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

(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4E,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide;formic acid has a molecular weight of 558.74 g/mol, XLogP of 1.13, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4E,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide;formic acid is sourced from PubChem (CID 170310085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).