[(1R,3S,5Z,8R,9R,10R,11S,12R)-8-[[(4S,5aS,8S,8aR)-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carbonyl]amino]-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-3-yl]methyl acetate

C27H44N2O8S — CID 169247026

About [(1R,3S,5Z,8R,9R,10R,11S,12R)-8-[[(4S,5aS,8S,8aR)-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carbonyl]amino]-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-3-yl]methyl acetate

[(1R,3S,5Z,8R,9R,10R,11S,12R)-8-[[(4S,5aS,8S,8aR)-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carbonyl]amino]-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-3-yl]methyl acetate (PubChem CID 169247026) has the molecular formula C27H44N2O8S and a molecular weight of 556.72 g/mol. Its IUPAC name is [(1R,3S,5Z,8R,9R,10R,11S,12R)-8-[[(4S,5aS,8S,8aR)-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carbonyl]amino]-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-3-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1R,3S,5Z,8R,9R,10R,11S,12R)-8-[[(4S,5aS,8S,8aR)-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carbonyl]amino]-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-3-yl]methyl acetate
• PubChem CID: 169247026
• Molecular Formula: C27H44N2O8S
• Molecular Weight: 556.72 g/mol
• Exact Mass: 556.28
• IUPAC Name: [(1R,3S,5Z,8R,9R,10R,11S,12R)-8-[[(4S,5aS,8S,8aR)-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carbonyl]amino]-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-3-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1C/C=C\C[C@@H](NC(=O)[C@H]2NC[C@@H]3C[C@H](CC(C)C)CCO[C@H]32)[C@H]2O[C@H](S1)[C@H](O)[C@@H](O)[C@H]2O
• InChI: InChI=1S/C27H44N2O8S/c1-14(2)10-16-8-9-35-24-17(11-16)12-28-20(24)26(34)29-19-7-5-4-6-18(13-36-15(3)30)38-27-23(33)21(31)22(32)25(19)37-27/h4-5,14,16-25,27-28,31-33H,6-13H2,1-3H3,(H,29,34)/b5-4-/t16-,17-,18-,19+,20-,21-,22+,23+,24+,25+,27+/m0/s1
• InChIKey: LQJVPLGADPKHNE-TZNBFNOPSA-N
• XLogP: 0.72
• TPSA: 146.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.72
LogP ≤ 5	0.72
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 [(1R,3S,5Z,8R,9R,10R,11S,12R)-8-[[(4S,5aS,8S,8aR)-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carbonyl]amino]-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-3-yl]methyl acetate?

The IUPAC name of [(1R,3S,5Z,8R,9R,10R,11S,12R)-8-[[(4S,5aS,8S,8aR)-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carbonyl]amino]-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-3-yl]methyl acetate (CID 169247026) is [(1R,3S,5Z,8R,9R,10R,11S,12R)-8-[[(4S,5aS,8S,8aR)-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carbonyl]amino]-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-3-yl]methyl acetate.

What is the SMILES notation for [(1R,3S,5Z,8R,9R,10R,11S,12R)-8-[[(4S,5aS,8S,8aR)-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carbonyl]amino]-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-3-yl]methyl acetate?

The canonical SMILES for [(1R,3S,5Z,8R,9R,10R,11S,12R)-8-[[(4S,5aS,8S,8aR)-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carbonyl]amino]-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-3-yl]methyl acetate is CC(=O)OC[C@@H]1C/C=C\C[C@@H](NC(=O)[C@H]2NC[C@@H]3C[C@H](CC(C)C)CCO[C@H]32)[C@H]2O[C@H](S1)[C@H](O)[C@@H](O)[C@H]2O.

What is the InChIKey of [(1R,3S,5Z,8R,9R,10R,11S,12R)-8-[[(4S,5aS,8S,8aR)-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carbonyl]amino]-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-3-yl]methyl acetate?

The InChIKey is LQJVPLGADPKHNE-TZNBFNOPSA-N. The full InChI is InChI=1S/C27H44N2O8S/c1-14(2)10-16-8-9-35-24-17(11-16)12-28-20(24)26(34)29-19-7-5-4-6-18(13-36-15(3)30)38-27-23(33)21(31)22(32)25(19)37-27/h4-5,14,16-25,27-28,31-33H,6-13H2,1-3H3,(H,29,34)/b5-4-/t16-,17-,18-,19+,20-,21-,22+,23+,24+,25+,27+/m0/s1.

What are the key properties of [(1R,3S,5Z,8R,9R,10R,11S,12R)-8-[[(4S,5aS,8S,8aR)-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carbonyl]amino]-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-3-yl]methyl acetate?

[(1R,3S,5Z,8R,9R,10R,11S,12R)-8-[[(4S,5aS,8S,8aR)-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carbonyl]amino]-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-3-yl]methyl acetate has a molecular weight of 556.72 g/mol, XLogP of 0.72, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,5Z,8R,9R,10R,11S,12R)-8-[[(4S,5aS,8S,8aR)-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carbonyl]amino]-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-3-yl]methyl acetate is sourced from PubChem (CID 169247026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).