(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-4-(morpholin-4-ylmethyl)-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

C29H49N3O7S — CID 169247021

About (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-4-(morpholin-4-ylmethyl)-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,4S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-4-(morpholin-4-ylmethyl)-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 169247021) has the molecular formula C29H49N3O7S and a molecular weight of 583.79 g/mol. Its IUPAC name is (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-4-(morpholin-4-ylmethyl)-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,4S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-4-(morpholin-4-ylmethyl)-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: 169247021
• Molecular Formula: C29H49N3O7S
• Molecular Weight: 583.79 g/mol
• Exact Mass: 583.33
• IUPAC Name: (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-4-(morpholin-4-ylmethyl)-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]2C/C=C\[C@@H](CN3CCOCC3)CS[C@H]3O[C@H]2[C@H](O)[C@H](O)[C@H]3O)C1
• InChI: InChI=1S/C29H49N3O7S/c1-17(2)12-18-6-9-38-26-20(13-18)14-30-22(26)28(36)31-21-5-3-4-19(15-32-7-10-37-11-8-32)16-40-29-25(35)23(33)24(34)27(21)39-29/h3-4,17-27,29-30,33-35H,5-16H2,1-2H3,(H,31,36)/b4-3-/t18-,19-,20-,21+,22-,23-,24+,25+,26+,27+,29+/m0/s1
• InChIKey: FQDLGZBPMDLFIF-KCIROMIBSA-N
• XLogP: 0.35
• TPSA: 132.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.79
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	5
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,4S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-4-(morpholin-4-ylmethyl)-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,4S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-4-(morpholin-4-ylmethyl)-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 169247021) is (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-4-(morpholin-4-ylmethyl)-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,4S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-4-(morpholin-4-ylmethyl)-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,4S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-4-(morpholin-4-ylmethyl)-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]2C/C=C\[C@@H](CN3CCOCC3)CS[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,4S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-4-(morpholin-4-ylmethyl)-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 FQDLGZBPMDLFIF-KCIROMIBSA-N. The full InChI is InChI=1S/C29H49N3O7S/c1-17(2)12-18-6-9-38-26-20(13-18)14-30-22(26)28(36)31-21-5-3-4-19(15-32-7-10-37-11-8-32)16-40-29-25(35)23(33)24(34)27(21)39-29/h3-4,17-27,29-30,33-35H,5-16H2,1-2H3,(H,31,36)/b4-3-/t18-,19-,20-,21+,22-,23-,24+,25+,26+,27+,29+/m0/s1.

What are the key properties of (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-4-(morpholin-4-ylmethyl)-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,4S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-4-(morpholin-4-ylmethyl)-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 583.79 g/mol, XLogP of 0.35, 6 rotatable bonds, 5 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,4S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-4-(morpholin-4-ylmethyl)-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 169247021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).