tert-butyl (4S,5aS,8S,8aR)-8-[[(1R,2R,4Z,7S,10S)-7-ethynyl-10,13-dihydroxy-11,14-dioxa-8-thiatricyclo[7.4.1.010,12]tetradec-4-en-2-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate

C31H46N2O8S — CID 169247197

About tert-butyl (4S,5aS,8S,8aR)-8-[[(1R,2R,4Z,7S,10S)-7-ethynyl-10,13-dihydroxy-11,14-dioxa-8-thiatricyclo[7.4.1.010,12]tetradec-4-en-2-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate

tert-butyl (4S,5aS,8S,8aR)-8-[[(1R,2R,4Z,7S,10S)-7-ethynyl-10,13-dihydroxy-11,14-dioxa-8-thiatricyclo[7.4.1.010,12]tetradec-4-en-2-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate (PubChem CID 169247197) has the molecular formula C31H46N2O8S and a molecular weight of 606.78 g/mol. Its IUPAC name is tert-butyl (4S,5aS,8S,8aR)-8-[[(1R,2R,4Z,7S,10S)-7-ethynyl-10,13-dihydroxy-11,14-dioxa-8-thiatricyclo[7.4.1.010,12]tetradec-4-en-2-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S,5aS,8S,8aR)-8-[[(1R,2R,4Z,7S,10S)-7-ethynyl-10,13-dihydroxy-11,14-dioxa-8-thiatricyclo[7.4.1.010,12]tetradec-4-en-2-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate
• PubChem CID: 169247197
• Molecular Formula: C31H46N2O8S
• Molecular Weight: 606.78 g/mol
• Exact Mass: 606.30
• IUPAC Name: tert-butyl (4S,5aS,8S,8aR)-8-[[(1R,2R,4Z,7S,10S)-7-ethynyl-10,13-dihydroxy-11,14-dioxa-8-thiatricyclo[7.4.1.010,12]tetradec-4-en-2-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate
• SMILES: C#C[C@@H]1C/C=C/C[C@@H](NC(=O)[C@@H]2[C@@H]3OCC[C@@H](CC(C)C)C[C@H]3CN2C(=O)OC(C)(C)C)[C@H]2OC(S1)[C@@]1(O)OC1C2O
• InChI: InChI=1S/C31H46N2O8S/c1-7-20-10-8-9-11-21(25-23(34)26-31(37,40-26)28(39-25)42-20)32-27(35)22-24-19(15-18(12-13-38-24)14-17(2)3)16-33(22)29(36)41-30(4,5)6/h1,8-9,17-26,28,34,37H,10-16H2,2-6H3,(H,32,35)/b9-8+/t18-,19-,20+,21+,22-,23?,24+,25+,26?,28?,31-/m0/s1
• InChIKey: GICWHYNRLADYHR-UGBLLZSPSA-N
• XLogP: 2.81
• TPSA: 130.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.78
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5aS,8S,8aR)-8-[[(1R,2R,4Z,7S,10S)-7-ethynyl-10,13-dihydroxy-11,14-dioxa-8-thiatricyclo[7.4.1.010,12]tetradec-4-en-2-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?

The IUPAC name of tert-butyl (4S,5aS,8S,8aR)-8-[[(1R,2R,4Z,7S,10S)-7-ethynyl-10,13-dihydroxy-11,14-dioxa-8-thiatricyclo[7.4.1.010,12]tetradec-4-en-2-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate (CID 169247197) is tert-butyl (4S,5aS,8S,8aR)-8-[[(1R,2R,4Z,7S,10S)-7-ethynyl-10,13-dihydroxy-11,14-dioxa-8-thiatricyclo[7.4.1.010,12]tetradec-4-en-2-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 tert-butyl (4S,5aS,8S,8aR)-8-[[(1R,2R,4Z,7S,10S)-7-ethynyl-10,13-dihydroxy-11,14-dioxa-8-thiatricyclo[7.4.1.010,12]tetradec-4-en-2-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?

The canonical SMILES for tert-butyl (4S,5aS,8S,8aR)-8-[[(1R,2R,4Z,7S,10S)-7-ethynyl-10,13-dihydroxy-11,14-dioxa-8-thiatricyclo[7.4.1.010,12]tetradec-4-en-2-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate is C#C[C@@H]1C/C=C/C[C@@H](NC(=O)[C@@H]2[C@@H]3OCC[C@@H](CC(C)C)C[C@H]3CN2C(=O)OC(C)(C)C)[C@H]2OC(S1)[C@@]1(O)OC1C2O.

What is the InChIKey of tert-butyl (4S,5aS,8S,8aR)-8-[[(1R,2R,4Z,7S,10S)-7-ethynyl-10,13-dihydroxy-11,14-dioxa-8-thiatricyclo[7.4.1.010,12]tetradec-4-en-2-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?

The InChIKey is GICWHYNRLADYHR-UGBLLZSPSA-N. The full InChI is InChI=1S/C31H46N2O8S/c1-7-20-10-8-9-11-21(25-23(34)26-31(37,40-26)28(39-25)42-20)32-27(35)22-24-19(15-18(12-13-38-24)14-17(2)3)16-33(22)29(36)41-30(4,5)6/h1,8-9,17-26,28,34,37H,10-16H2,2-6H3,(H,32,35)/b9-8+/t18-,19-,20+,21+,22-,23?,24+,25+,26?,28?,31-/m0/s1.

What are the key properties of tert-butyl (4S,5aS,8S,8aR)-8-[[(1R,2R,4Z,7S,10S)-7-ethynyl-10,13-dihydroxy-11,14-dioxa-8-thiatricyclo[7.4.1.010,12]tetradec-4-en-2-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylate?

tert-butyl (4S,5aS,8S,8aR)-8-[[(1R,2R,4Z,7S,10S)-7-ethynyl-10,13-dihydroxy-11,14-dioxa-8-thiatricyclo[7.4.1.010,12]tetradec-4-en-2-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 606.78 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,5aS,8S,8aR)-8-[[(1R,2R,4Z,7S,10S)-7-ethynyl-10,13-dihydroxy-11,14-dioxa-8-thiatricyclo[7.4.1.010,12]tetradec-4-en-2-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 169247197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).