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

C25H43N3O6S — CID 169247064

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

(4S,5aS,8S,8aR)-N-[(3S,5Z,8R,9R,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 169247064) has the molecular formula C25H43N3O6S and a molecular weight of 513.70 g/mol. Its IUPAC name is (4S,5aS,8S,8aR)-N-[(3S,5Z,8R,9R,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-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)-N-[(3S,5Z,8R,9R,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
• PubChem CID: 169247064
• Molecular Formula: C25H43N3O6S
• Molecular Weight: 513.70 g/mol
• Exact Mass: 513.29
• IUPAC Name: (4S,5aS,8S,8aR)-N-[(3S,5Z,8R,9R,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-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[C@@H](CN)SC3O[C@H]2C(O)C(O)[C@H]3O)C1
• InChI: InChI=1S/C25H43N3O6S/c1-13(2)9-14-7-8-33-22-15(10-14)12-27-18(22)24(32)28-17-6-4-3-5-16(11-26)35-25-21(31)19(29)20(30)23(17)34-25/h3-4,13-23,25,27,29-31H,5-12,26H2,1-2H3,(H,28,32)/b4-3-/t14-,15-,16-,17+,18-,19?,20?,21+,22+,23+,25?/m0/s1
• InChIKey: RMQQVHIWYLYFCY-YCORKOECSA-N
• XLogP: 0.12
• TPSA: 146.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.70
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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)-N-[(3S,5Z,8R,9R,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-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)-N-[(3S,5Z,8R,9R,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (CID 169247064) is (4S,5aS,8S,8aR)-N-[(3S,5Z,8R,9R,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-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)-N-[(3S,5Z,8R,9R,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-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)-N-[(3S,5Z,8R,9R,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-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[C@@H](CN)SC3O[C@H]2C(O)C(O)[C@H]3O)C1.

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

The InChIKey is RMQQVHIWYLYFCY-YCORKOECSA-N. The full InChI is InChI=1S/C25H43N3O6S/c1-13(2)9-14-7-8-33-22-15(10-14)12-27-18(22)24(32)28-17-6-4-3-5-16(11-26)35-25-21(31)19(29)20(30)23(17)34-25/h3-4,13-23,25,27,29-31H,5-12,26H2,1-2H3,(H,28,32)/b4-3-/t14-,15-,16-,17+,18-,19?,20?,21+,22+,23+,25?/m0/s1.

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

(4S,5aS,8S,8aR)-N-[(3S,5Z,8R,9R,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide has a molecular weight of 513.70 g/mol, XLogP of 0.12, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5aS,8S,8aR)-N-[(3S,5Z,8R,9R,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is sourced from PubChem (CID 169247064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).