[(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-6-(4-methylpiperazine-1-carbonyl)oxy-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 2,3-dihydroindole-1-carboxylate

C37H53N3O7 — CID 157208230

About [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-6-(4-methylpiperazine-1-carbonyl)oxy-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 2,3-dihydroindole-1-carboxylate

[(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-6-(4-methylpiperazine-1-carbonyl)oxy-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 2,3-dihydroindole-1-carboxylate (PubChem CID 157208230) has the molecular formula C37H53N3O7 and a molecular weight of 651.85 g/mol. Its IUPAC name is [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-6-(4-methylpiperazine-1-carbonyl)oxy-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 2,3-dihydroindole-1-carboxylate.

Molecular Properties

• Compound Name: [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-6-(4-methylpiperazine-1-carbonyl)oxy-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 2,3-dihydroindole-1-carboxylate
• PubChem CID: 157208230
• Molecular Formula: C37H53N3O7
• Molecular Weight: 651.85 g/mol
• Exact Mass: 651.39
• IUPAC Name: [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-6-(4-methylpiperazine-1-carbonyl)oxy-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 2,3-dihydroindole-1-carboxylate
• SMILES: C/C(=C\C=C\[C@@H](C)COC(=O)N1CCc2ccccc21)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C)CC2)/C=C/[C@@H]1C
• InChI: InChI=1S/C37H53N3O7/c1-26-16-18-37(5,44)32(46-35(42)39-22-20-38(6)21-23-39)15-14-29(4)34(47-33(41)24-26)28(3)11-9-10-27(2)25-45-36(43)40-19-17-30-12-7-8-13-31(30)40/h7-15,26-27,29,32,34,44H,16-25H2,1-6H3/b10-9+,15-14+,28-11+/t26-,27-,29+,32+,34-,37-/m1/s1
• InChIKey: VFDUERUZBKTQIA-KOPJRSQASA-N
• XLogP: 5.75
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.85
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-7-hydroxy-3,7,10-trimethyl-6-(4-methylpiperazine-1-carbonyl)oxy-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 2,3-dihydroindole-1-carboxylate?

The IUPAC name of [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-6-(4-methylpiperazine-1-carbonyl)oxy-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 2,3-dihydroindole-1-carboxylate (CID 157208230) is [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-6-(4-methylpiperazine-1-carbonyl)oxy-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 2,3-dihydroindole-1-carboxylate.

What is the SMILES notation for [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-6-(4-methylpiperazine-1-carbonyl)oxy-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 2,3-dihydroindole-1-carboxylate?

The canonical SMILES for [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-6-(4-methylpiperazine-1-carbonyl)oxy-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 2,3-dihydroindole-1-carboxylate is C/C(=C\C=C\[C@@H](C)COC(=O)N1CCc2ccccc21)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C)CC2)/C=C/[C@@H]1C.

What is the InChIKey of [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-6-(4-methylpiperazine-1-carbonyl)oxy-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 2,3-dihydroindole-1-carboxylate?

The InChIKey is VFDUERUZBKTQIA-KOPJRSQASA-N. The full InChI is InChI=1S/C37H53N3O7/c1-26-16-18-37(5,44)32(46-35(42)39-22-20-38(6)21-23-39)15-14-29(4)34(47-33(41)24-26)28(3)11-9-10-27(2)25-45-36(43)40-19-17-30-12-7-8-13-31(30)40/h7-15,26-27,29,32,34,44H,16-25H2,1-6H3/b10-9+,15-14+,28-11+/t26-,27-,29+,32+,34-,37-/m1/s1.

What are the key properties of [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-6-(4-methylpiperazine-1-carbonyl)oxy-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 2,3-dihydroindole-1-carboxylate?

[(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-6-(4-methylpiperazine-1-carbonyl)oxy-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 2,3-dihydroindole-1-carboxylate has a molecular weight of 651.85 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-6-(4-methylpiperazine-1-carbonyl)oxy-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 157208230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).