[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 3-pyridin-2-ylpiperidine-1-carboxylate

C42H62N2O10 — CID 143547329

About [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 3-pyridin-2-ylpiperidine-1-carboxylate

[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 3-pyridin-2-ylpiperidine-1-carboxylate (PubChem CID 143547329) has the molecular formula C42H62N2O10 and a molecular weight of 754.96 g/mol. Its IUPAC name is [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 3-pyridin-2-ylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 3-pyridin-2-ylpiperidine-1-carboxylate
• PubChem CID: 143547329
• Molecular Formula: C42H62N2O10
• Molecular Weight: 754.96 g/mol
• Exact Mass: 754.44
• IUPAC Name: [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 3-pyridin-2-ylpiperidine-1-carboxylate
• SMILES: CCC(OC)C(C)C1OC1C(OC(=O)N1CCCC(c2ccccn2)C1)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)/C=C/C1C
• InChI: InChI=1S/C42H62N2O10/c1-9-34(50-8)29(5)39-40(53-39)38(54-41(48)44-23-13-16-31(25-44)33-17-10-11-22-43-33)27(3)15-12-14-26(2)37-28(4)18-19-35(51-30(6)45)42(7,49)21-20-32(46)24-36(47)52-37/h10-12,14-15,17-19,22,27-29,31-32,34-35,37-40,46,49H,9,13,16,20-21,23-25H2,1-8H3/b15-12+,19-18+,26-14+
• InChIKey: CXAIGAYIBYACHO-SIDGJSSUSA-N
• XLogP: 6.06
• TPSA: 157.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.96
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 3-pyridin-2-ylpiperidine-1-carboxylate?

The IUPAC name of [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 3-pyridin-2-ylpiperidine-1-carboxylate (CID 143547329) is [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 3-pyridin-2-ylpiperidine-1-carboxylate.

What is the SMILES notation for [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 3-pyridin-2-ylpiperidine-1-carboxylate?

The canonical SMILES for [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 3-pyridin-2-ylpiperidine-1-carboxylate is CCC(OC)C(C)C1OC1C(OC(=O)N1CCCC(c2ccccn2)C1)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)/C=C/C1C.

What is the InChIKey of [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 3-pyridin-2-ylpiperidine-1-carboxylate?

The InChIKey is CXAIGAYIBYACHO-SIDGJSSUSA-N. The full InChI is InChI=1S/C42H62N2O10/c1-9-34(50-8)29(5)39-40(53-39)38(54-41(48)44-23-13-16-31(25-44)33-17-10-11-22-43-33)27(3)15-12-14-26(2)37-28(4)18-19-35(51-30(6)45)42(7,49)21-20-32(46)24-36(47)52-37/h10-12,14-15,17-19,22,27-29,31-32,34-35,37-40,46,49H,9,13,16,20-21,23-25H2,1-8H3/b15-12+,19-18+,26-14+.

What are the key properties of [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 3-pyridin-2-ylpiperidine-1-carboxylate?

[(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 3-pyridin-2-ylpiperidine-1-carboxylate has a molecular weight of 754.96 g/mol, XLogP of 6.06, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3E,5E)-6-[(4E)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2-methylhepta-3,5-dienyl] 3-pyridin-2-ylpiperidine-1-carboxylate is sourced from PubChem (CID 143547329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).