[(4E)-7-(1-ethoxyethoxy)-10-hydroxy-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-methylpiperazine-1-carboxylate

C38H64N2O10 — CID 87220436

About [(4E)-7-(1-ethoxyethoxy)-10-hydroxy-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-methylpiperazine-1-carboxylate

[(4E)-7-(1-ethoxyethoxy)-10-hydroxy-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-methylpiperazine-1-carboxylate (PubChem CID 87220436) has the molecular formula C38H64N2O10 and a molecular weight of 708.93 g/mol. Its IUPAC name is [(4E)-7-(1-ethoxyethoxy)-10-hydroxy-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-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(4E)-7-(1-ethoxyethoxy)-10-hydroxy-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-methylpiperazine-1-carboxylate
• PubChem CID: 87220436
• Molecular Formula: C38H64N2O10
• Molecular Weight: 708.93 g/mol
• Exact Mass: 708.46
• IUPAC Name: [(4E)-7-(1-ethoxyethoxy)-10-hydroxy-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-methylpiperazine-1-carboxylate
• SMILES: CCOC(C)OC1(C)CCC(O)CC(=O)OC(/C(C)=C/C=C/C(C)(O)CC2OC2C(C)C(O)CC)C(C)/C=C/C1OC(=O)N1CCN(C)CC1
• InChI: InChI=1S/C38H64N2O10/c1-10-30(42)27(5)35-31(47-35)24-37(7,45)17-12-13-25(3)34-26(4)14-15-32(48-36(44)40-21-19-39(9)20-22-40)38(8,50-28(6)46-11-2)18-16-29(41)23-33(43)49-34/h12-15,17,26-32,34-35,41-42,45H,10-11,16,18-24H2,1-9H3/b15-14+,17-12+,25-13+
• InChIKey: IKGXFVQYMJXUNA-POHCCXHYSA-N
• XLogP: 4.36
• TPSA: 150.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.93
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(1-ethoxyethoxy)-10-hydroxy-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-methylpiperazine-1-carboxylate?

The IUPAC name of [(4E)-7-(1-ethoxyethoxy)-10-hydroxy-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-methylpiperazine-1-carboxylate (CID 87220436) is [(4E)-7-(1-ethoxyethoxy)-10-hydroxy-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-methylpiperazine-1-carboxylate.

What is the SMILES notation for [(4E)-7-(1-ethoxyethoxy)-10-hydroxy-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-methylpiperazine-1-carboxylate?

The canonical SMILES for [(4E)-7-(1-ethoxyethoxy)-10-hydroxy-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-methylpiperazine-1-carboxylate is CCOC(C)OC1(C)CCC(O)CC(=O)OC(/C(C)=C/C=C/C(C)(O)CC2OC2C(C)C(O)CC)C(C)/C=C/C1OC(=O)N1CCN(C)CC1.

What is the InChIKey of [(4E)-7-(1-ethoxyethoxy)-10-hydroxy-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-methylpiperazine-1-carboxylate?

The InChIKey is IKGXFVQYMJXUNA-POHCCXHYSA-N. The full InChI is InChI=1S/C38H64N2O10/c1-10-30(42)27(5)35-31(47-35)24-37(7,45)17-12-13-25(3)34-26(4)14-15-32(48-36(44)40-21-19-39(9)20-22-40)38(8,50-28(6)46-11-2)18-16-29(41)23-33(43)49-34/h12-15,17,26-32,34-35,41-42,45H,10-11,16,18-24H2,1-9H3/b15-14+,17-12+,25-13+.

What are the key properties of [(4E)-7-(1-ethoxyethoxy)-10-hydroxy-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-methylpiperazine-1-carboxylate?

[(4E)-7-(1-ethoxyethoxy)-10-hydroxy-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-methylpiperazine-1-carboxylate has a molecular weight of 708.93 g/mol, XLogP of 4.36, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E)-7-(1-ethoxyethoxy)-10-hydroxy-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-methylpiperazine-1-carboxylate is sourced from PubChem (CID 87220436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).