(4S,5aR,8S,8aS)-4-(2-methylpropyl)-N-[(4E,8R,9R,11R,12R)-10,11,12-trihydroxy-7,7-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

C26H44N2O6S — CID 176871475

About (4S,5aR,8S,8aS)-4-(2-methylpropyl)-N-[(4E,8R,9R,11R,12R)-10,11,12-trihydroxy-7,7-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

(4S,5aR,8S,8aS)-4-(2-methylpropyl)-N-[(4E,8R,9R,11R,12R)-10,11,12-trihydroxy-7,7-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 (PubChem CID 176871475) has the molecular formula C26H44N2O6S and a molecular weight of 512.71 g/mol. Its IUPAC name is (4S,5aR,8S,8aS)-4-(2-methylpropyl)-N-[(4E,8R,9R,11R,12R)-10,11,12-trihydroxy-7,7-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.

Molecular Properties

• Compound Name: (4S,5aR,8S,8aS)-4-(2-methylpropyl)-N-[(4E,8R,9R,11R,12R)-10,11,12-trihydroxy-7,7-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
• PubChem CID: 176871475
• Molecular Formula: C26H44N2O6S
• Molecular Weight: 512.71 g/mol
• Exact Mass: 512.29
• IUPAC Name: (4S,5aR,8S,8aS)-4-(2-methylpropyl)-N-[(4E,8R,9R,11R,12R)-10,11,12-trihydroxy-7,7-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
• SMILES: CC(C)C[C@@H]1CCO[C@H]2[C@@H](CN[C@@H]2C(=O)N[C@H]2[C@H]3OC(SC/C=C\CC2(C)C)[C@H](O)[C@H](O)C3O)C1
• InChI: InChI=1S/C26H44N2O6S/c1-14(2)11-15-7-9-33-21-16(12-15)13-27-17(21)24(32)28-23-22-19(30)18(29)20(31)25(34-22)35-10-6-5-8-26(23,3)4/h5-6,14-23,25,27,29-31H,7-13H2,1-4H3,(H,28,32)/b6-5-/t15-,16+,17-,18+,19?,20+,21-,22-,23-,25?/m0/s1
• InChIKey: KYPNDJSSKJTNQH-MBGBSMPJSA-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,5aR,8S,8aS)-4-(2-methylpropyl)-N-[(4E,8R,9R,11R,12R)-10,11,12-trihydroxy-7,7-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?

The IUPAC name of (4S,5aR,8S,8aS)-4-(2-methylpropyl)-N-[(4E,8R,9R,11R,12R)-10,11,12-trihydroxy-7,7-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 (CID 176871475) is (4S,5aR,8S,8aS)-4-(2-methylpropyl)-N-[(4E,8R,9R,11R,12R)-10,11,12-trihydroxy-7,7-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.

What is the SMILES notation for (4S,5aR,8S,8aS)-4-(2-methylpropyl)-N-[(4E,8R,9R,11R,12R)-10,11,12-trihydroxy-7,7-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?

The canonical SMILES for (4S,5aR,8S,8aS)-4-(2-methylpropyl)-N-[(4E,8R,9R,11R,12R)-10,11,12-trihydroxy-7,7-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 is CC(C)C[C@@H]1CCO[C@H]2[C@@H](CN[C@@H]2C(=O)N[C@H]2[C@H]3OC(SC/C=C\CC2(C)C)[C@H](O)[C@H](O)C3O)C1.

What is the InChIKey of (4S,5aR,8S,8aS)-4-(2-methylpropyl)-N-[(4E,8R,9R,11R,12R)-10,11,12-trihydroxy-7,7-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?

The InChIKey is KYPNDJSSKJTNQH-MBGBSMPJSA-N. The full InChI is InChI=1S/C26H44N2O6S/c1-14(2)11-15-7-9-33-21-16(12-15)13-27-17(21)24(32)28-23-22-19(30)18(29)20(31)25(34-22)35-10-6-5-8-26(23,3)4/h5-6,14-23,25,27,29-31H,7-13H2,1-4H3,(H,28,32)/b6-5-/t15-,16+,17-,18+,19?,20+,21-,22-,23-,25?/m0/s1.

What are the key properties of (4S,5aR,8S,8aS)-4-(2-methylpropyl)-N-[(4E,8R,9R,11R,12R)-10,11,12-trihydroxy-7,7-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?

(4S,5aR,8S,8aS)-4-(2-methylpropyl)-N-[(4E,8R,9R,11R,12R)-10,11,12-trihydroxy-7,7-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 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,5aR,8S,8aS)-4-(2-methylpropyl)-N-[(4E,8R,9R,11R,12R)-10,11,12-trihydroxy-7,7-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 is sourced from PubChem (CID 176871475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).