formyl (4S,5aS,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate

C27H43N3O9S — CID 170310255

About formyl (4S,5aS,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate

formyl (4S,5aS,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate (PubChem CID 170310255) has the molecular formula C27H43N3O9S and a molecular weight of 585.72 g/mol. Its IUPAC name is formyl (4S,5aS,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate.

Molecular Properties

• Compound Name: formyl (4S,5aS,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate
• PubChem CID: 170310255
• Molecular Formula: C27H43N3O9S
• Molecular Weight: 585.72 g/mol
• Exact Mass: 585.27
• IUPAC Name: formyl (4S,5aS,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate
• SMILES: CC(C)C[C@@H]1CCO[C@@H]2[C@@H](C1)CN(C(=O)OC=O)[C@@H]2C(=O)N[C@@H]1C/C=C\C[C@H](CN)S[C@H]2O[C@H]1[C@H](O)[C@H](O)[C@H]2O
• InChI: InChI=1S/C27H43N3O9S/c1-14(2)9-15-7-8-37-23-16(10-15)12-30(27(36)38-13-31)19(23)25(35)29-18-6-4-3-5-17(11-28)40-26-22(34)20(32)21(33)24(18)39-26/h3-4,13-24,26,32-34H,5-12,28H2,1-2H3,(H,29,35)/b4-3-/t15-,16-,17+,18+,19-,20-,21+,22+,23+,24+,26+/m0/s1
• InChIKey: HKPDPLUXSAVEAU-LKYONIDLSA-N
• XLogP: 0.12
• TPSA: 180.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.72
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of formyl (4S,5aS,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?

The IUPAC name of formyl (4S,5aS,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate (CID 170310255) is formyl (4S,5aS,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate.

What is the SMILES notation for formyl (4S,5aS,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?

The canonical SMILES for formyl (4S,5aS,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate is CC(C)C[C@@H]1CCO[C@@H]2[C@@H](C1)CN(C(=O)OC=O)[C@@H]2C(=O)N[C@@H]1C/C=C\C[C@H](CN)S[C@H]2O[C@H]1[C@H](O)[C@H](O)[C@H]2O.

What is the InChIKey of formyl (4S,5aS,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?

The InChIKey is HKPDPLUXSAVEAU-LKYONIDLSA-N. The full InChI is InChI=1S/C27H43N3O9S/c1-14(2)9-15-7-8-37-23-16(10-15)12-30(27(36)38-13-31)19(23)25(35)29-18-6-4-3-5-17(11-28)40-26-22(34)20(32)21(33)24(18)39-26/h3-4,13-24,26,32-34H,5-12,28H2,1-2H3,(H,29,35)/b4-3-/t15-,16-,17+,18+,19-,20-,21+,22+,23+,24+,26+/m0/s1.

What are the key properties of formyl (4S,5aS,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?

formyl (4S,5aS,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate has a molecular weight of 585.72 g/mol, XLogP of 0.12, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for formyl (4S,5aS,8S,8aR)-8-[[(1R,3R,5Z,8R,9R,10R,11S,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate is sourced from PubChem (CID 170310255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).