[7-ethoxy-10-hydroxy-2-[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

C36H60N2O9 — CID 91592506

About [7-ethoxy-10-hydroxy-2-[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

[7-ethoxy-10-hydroxy-2-[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 91592506) has the molecular formula C36H60N2O9 and a molecular weight of 664.88 g/mol. Its IUPAC name is [7-ethoxy-10-hydroxy-2-[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: [7-ethoxy-10-hydroxy-2-[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: 91592506
• Molecular Formula: C36H60N2O9
• Molecular Weight: 664.88 g/mol
• Exact Mass: 664.43
• IUPAC Name: [7-ethoxy-10-hydroxy-2-[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: CCOC1(C)CCC(O)CC(=O)OC(C(C)=CC=CC(C)(O)CC2OC2C(C)C(O)CC)C(C)C=CC1OC(=O)N1CCN(C)CC1
• InChI: InChI=1S/C36H60N2O9/c1-9-28(40)26(5)33-29(45-33)23-35(6,43)16-11-12-24(3)32-25(4)13-14-30(46-34(42)38-20-18-37(8)19-21-38)36(7,44-10-2)17-15-27(39)22-31(41)47-32/h11-14,16,25-30,32-33,39-40,43H,9-10,15,17-23H2,1-8H3
• InChIKey: NUGKIJHGKAULOK-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 141.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.88
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
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 [7-ethoxy-10-hydroxy-2-[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 [7-ethoxy-10-hydroxy-2-[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 91592506) is [7-ethoxy-10-hydroxy-2-[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 [7-ethoxy-10-hydroxy-2-[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 [7-ethoxy-10-hydroxy-2-[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 CCOC1(C)CCC(O)CC(=O)OC(C(C)=CC=CC(C)(O)CC2OC2C(C)C(O)CC)C(C)C=CC1OC(=O)N1CCN(C)CC1.

What is the InChIKey of [7-ethoxy-10-hydroxy-2-[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 NUGKIJHGKAULOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N2O9/c1-9-28(40)26(5)33-29(45-33)23-35(6,43)16-11-12-24(3)32-25(4)13-14-30(46-34(42)38-20-18-37(8)19-21-38)36(7,44-10-2)17-15-27(39)22-31(41)47-32/h11-14,16,25-30,32-33,39-40,43H,9-10,15,17-23H2,1-8H3.

What are the key properties of [7-ethoxy-10-hydroxy-2-[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?

[7-ethoxy-10-hydroxy-2-[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 664.88 g/mol, XLogP of 4.00, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [7-ethoxy-10-hydroxy-2-[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 91592506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).