[(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate

C36H57F3N2O9 — CID 87220451

About [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate

[(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate (PubChem CID 87220451) has the molecular formula C36H57F3N2O9 and a molecular weight of 718.85 g/mol. Its IUPAC name is [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
• PubChem CID: 87220451
• Molecular Formula: C36H57F3N2O9
• Molecular Weight: 718.85 g/mol
• Exact Mass: 718.40
• IUPAC Name: [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
• SMILES: CCC(O)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CCN(CCC(F)(F)F)CC2)/C=C/C1C
• InChI: InChI=1S/C36H57F3N2O9/c1-7-27(43)25(4)32-28(48-32)22-34(5,46)13-8-9-23(2)31-24(3)10-11-29(35(6,47)14-12-26(42)21-30(44)50-31)49-33(45)41-19-17-40(18-20-41)16-15-36(37,38)39/h8-11,13,24-29,31-32,42-43,46-47H,7,12,14-22H2,1-6H3/b11-10+,13-8+,23-9+
• InChIKey: SCIUQVONVCQXGC-DOCHCDDWSA-N
• XLogP: 4.28
• TPSA: 152.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.85
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate?

The IUPAC name of [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate (CID 87220451) is [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate.

What is the SMILES notation for [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate?

The canonical SMILES for [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate is CCC(O)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CCN(CCC(F)(F)F)CC2)/C=C/C1C.

What is the InChIKey of [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate?

The InChIKey is SCIUQVONVCQXGC-DOCHCDDWSA-N. The full InChI is InChI=1S/C36H57F3N2O9/c1-7-27(43)25(4)32-28(48-32)22-34(5,46)13-8-9-23(2)31-24(3)10-11-29(35(6,47)14-12-26(42)21-30(44)50-31)49-33(45)41-19-17-40(18-20-41)16-15-36(37,38)39/h8-11,13,24-29,31-32,42-43,46-47H,7,12,14-22H2,1-6H3/b11-10+,13-8+,23-9+.

What are the key properties of [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate?

[(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate has a molecular weight of 718.85 g/mol, XLogP of 4.28, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate is sourced from PubChem (CID 87220451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).