[(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-(4-cycloheptylpiperazine-1-carbonyl)oxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 3-azabicyclo[3.1.0]hexane-3-carboxylate

C39H61N3O8 — CID 146188358

About [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-(4-cycloheptylpiperazine-1-carbonyl)oxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 3-azabicyclo[3.1.0]hexane-3-carboxylate

[(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-(4-cycloheptylpiperazine-1-carbonyl)oxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 146188358) has the molecular formula C39H61N3O8 and a molecular weight of 699.93 g/mol. Its IUPAC name is [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-(4-cycloheptylpiperazine-1-carbonyl)oxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

• Compound Name: [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-(4-cycloheptylpiperazine-1-carbonyl)oxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 3-azabicyclo[3.1.0]hexane-3-carboxylate
• PubChem CID: 146188358
• Molecular Formula: C39H61N3O8
• Molecular Weight: 699.93 g/mol
• Exact Mass: 699.45
• IUPAC Name: [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-(4-cycloheptylpiperazine-1-carbonyl)oxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 3-azabicyclo[3.1.0]hexane-3-carboxylate
• SMILES: C/C(=C\C=C\[C@@H](C)COC(=O)N1CC2CC2C1)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C/[C@@H]1C
• InChI: InChI=1S/C39H61N3O8/c1-27(26-48-37(45)42-24-30-22-31(30)25-42)10-9-11-28(2)36-29(3)14-15-34(39(4,47)17-16-33(43)23-35(44)50-36)49-38(46)41-20-18-40(19-21-41)32-12-7-5-6-8-13-32/h9-11,14-15,27,29-34,36,43,47H,5-8,12-13,16-26H2,1-4H3/b10-9+,15-14+,28-11+/t27-,29+,30?,31?,33-,34+,36-,39-/m1/s1
• InChIKey: JQFTUEVTPXRZOY-CDTDQEGYSA-N
• XLogP: 5.46
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.93
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-(4-cycloheptylpiperazine-1-carbonyl)oxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 3-azabicyclo[3.1.0]hexane-3-carboxylate?

The IUPAC name of [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-(4-cycloheptylpiperazine-1-carbonyl)oxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 146188358) is [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-(4-cycloheptylpiperazine-1-carbonyl)oxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 3-azabicyclo[3.1.0]hexane-3-carboxylate.

What is the SMILES notation for [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-(4-cycloheptylpiperazine-1-carbonyl)oxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 3-azabicyclo[3.1.0]hexane-3-carboxylate?

The canonical SMILES for [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-(4-cycloheptylpiperazine-1-carbonyl)oxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 3-azabicyclo[3.1.0]hexane-3-carboxylate is C/C(=C\C=C\[C@@H](C)COC(=O)N1CC2CC2C1)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C/[C@@H]1C.

What is the InChIKey of [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-(4-cycloheptylpiperazine-1-carbonyl)oxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 3-azabicyclo[3.1.0]hexane-3-carboxylate?

The InChIKey is JQFTUEVTPXRZOY-CDTDQEGYSA-N. The full InChI is InChI=1S/C39H61N3O8/c1-27(26-48-37(45)42-24-30-22-31(30)25-42)10-9-11-28(2)36-29(3)14-15-34(39(4,47)17-16-33(43)23-35(44)50-36)49-38(46)41-20-18-40(19-21-41)32-12-7-5-6-8-13-32/h9-11,14-15,27,29-34,36,43,47H,5-8,12-13,16-26H2,1-4H3/b10-9+,15-14+,28-11+/t27-,29+,30?,31?,33-,34+,36-,39-/m1/s1.

What are the key properties of [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-(4-cycloheptylpiperazine-1-carbonyl)oxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 3-azabicyclo[3.1.0]hexane-3-carboxylate?

[(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-(4-cycloheptylpiperazine-1-carbonyl)oxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 699.93 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-(4-cycloheptylpiperazine-1-carbonyl)oxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 146188358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).