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

C40H66N2O9 — CID 24758436

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

[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cyclohexylpiperazine-1-carboxylate (PubChem CID 24758436) has the molecular formula C40H66N2O9 and a molecular weight of 718.97 g/mol. Its IUPAC name is [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cyclohexylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cyclohexylpiperazine-1-carboxylate
• PubChem CID: 24758436
• Molecular Formula: C40H66N2O9
• Molecular Weight: 718.97 g/mol
• Exact Mass: 718.48
• IUPAC Name: [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cyclohexylpiperazine-1-carboxylate
• SMILES: CCC(OC)C(C)C1OC1C(O)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CCN(C3CCCCC3)CC2)/C=C/C1C
• InChI: InChI=1S/C40H66N2O9/c1-8-32(48-7)29(5)37-38(51-37)35(45)26(2)13-12-14-27(3)36-28(4)17-18-33(40(6,47)20-19-31(43)25-34(44)50-36)49-39(46)42-23-21-41(22-24-42)30-15-10-9-11-16-30/h12-14,17-18,26,28-33,35-38,43,45,47H,8-11,15-16,19-25H2,1-7H3/b13-12+,18-17+,27-14+
• InChIKey: HBMRZVCKNVWOJL-NWWRUKEUSA-N
• XLogP: 5.17
• TPSA: 141.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.97
LogP ≤ 5	5.17
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 [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cyclohexylpiperazine-1-carboxylate?

The IUPAC name of [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cyclohexylpiperazine-1-carboxylate (CID 24758436) is [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cyclohexylpiperazine-1-carboxylate.

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

The canonical SMILES for [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cyclohexylpiperazine-1-carboxylate is CCC(OC)C(C)C1OC1C(O)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CCN(C3CCCCC3)CC2)/C=C/C1C.

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

The InChIKey is HBMRZVCKNVWOJL-NWWRUKEUSA-N. The full InChI is InChI=1S/C40H66N2O9/c1-8-32(48-7)29(5)37-38(51-37)35(45)26(2)13-12-14-27(3)36-28(4)17-18-33(40(6,47)20-19-31(43)25-34(44)50-36)49-39(46)42-23-21-41(22-24-42)30-15-10-9-11-16-30/h12-14,17-18,26,28-33,35-38,43,45,47H,8-11,15-16,19-25H2,1-7H3/b13-12+,18-17+,27-14+.

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

[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cyclohexylpiperazine-1-carboxylate has a molecular weight of 718.97 g/mol, XLogP of 5.17, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cyclohexylpiperazine-1-carboxylate is sourced from PubChem (CID 24758436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).