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

C36H51N3O8 — CID 177306017

About [(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-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,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-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 177306017) has the molecular formula C36H51N3O8 and a molecular weight of 653.82 g/mol. Its IUPAC name is [(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-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,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-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: 177306017
• Molecular Formula: C36H51N3O8
• Molecular Weight: 653.82 g/mol
• Exact Mass: 653.37
• IUPAC Name: [(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-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](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C)CC2)/C=C\[C@@H]1C
• InChI: InChI=1S/C36H51N3O8/c1-25(24-45-35(43)39-18-16-28-11-6-7-12-30(28)39)9-8-10-26(2)33-27(3)13-14-31(46-34(42)38-21-19-37(5)20-22-38)36(4,44)17-15-29(40)23-32(41)47-33/h6-14,25,27,29,31,33,40,44H,15-24H2,1-5H3/b9-8+,14-13-,26-10+/t25-,27+,29-,31+,33-,36-/m1/s1
• InChIKey: DJSGDLDMWFRHRF-KZVZKKJASA-N
• XLogP: 4.48
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.82
LogP ≤ 5	4.48
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,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-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,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-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 177306017) is [(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-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,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-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,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-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](O)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,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-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 DJSGDLDMWFRHRF-KZVZKKJASA-N. The full InChI is InChI=1S/C36H51N3O8/c1-25(24-45-35(43)39-18-16-28-11-6-7-12-30(28)39)9-8-10-26(2)33-27(3)13-14-31(46-34(42)38-21-19-37(5)20-22-38)36(4,44)17-15-29(40)23-32(41)47-33/h6-14,25,27,29,31,33,40,44H,15-24H2,1-5H3/b9-8+,14-13-,26-10+/t25-,27+,29-,31+,33-,36-/m1/s1.

What are the key properties of [(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-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,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-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 653.82 g/mol, XLogP of 4.48, 6 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,4Z,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-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 177306017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).