1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[2-hydroxy-3-(1H-imidazol-2-ylsulfanyl)propyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one

C44H64N2O11S — CID 18716256

About 1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[2-hydroxy-3-(1H-imidazol-2-ylsulfanyl)propyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one

1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[2-hydroxy-3-(1H-imidazol-2-ylsulfanyl)propyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one (PubChem CID 18716256) has the molecular formula C44H64N2O11S and a molecular weight of 829.07 g/mol. Its IUPAC name is 1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[2-hydroxy-3-(1H-imidazol-2-ylsulfanyl)propyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[2-hydroxy-3-(1H-imidazol-2-ylsulfanyl)propyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one
• PubChem CID: 18716256
• Molecular Formula: C44H64N2O11S
• Molecular Weight: 829.07 g/mol
• Exact Mass: 828.42
• IUPAC Name: 1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[2-hydroxy-3-(1H-imidazol-2-ylsulfanyl)propyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one
• SMILES: C=C1CC(CCC23CC4OC5C(OC6CCC(CC(=O)CC7C(CC8OC(CC)CC(C)C8=C)OC(CC(O)CSc8ncc[nH]8)C7OC)OC6C5O2)C4O3)OC1C
• InChI: InChI=1S/C44H64N2O11S/c1-7-28-14-22(2)24(4)33(51-28)19-34-31(37(49-6)35(53-34)18-27(48)21-58-43-45-12-13-46-43)17-26(47)16-29-8-9-32-38(52-29)42-41-40(54-32)39-36(55-41)20-44(56-39,57-42)11-10-30-15-23(3)25(5)50-30/h12-13,22,25,27-42,48H,3-4,7-11,14-21H2,1-2,5-6H3,(H,45,46)
• InChIKey: PFQRBGSHDXVZTQ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 149.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.07
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[2-hydroxy-3-(1H-imidazol-2-ylsulfanyl)propyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one?

The IUPAC name of 1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[2-hydroxy-3-(1H-imidazol-2-ylsulfanyl)propyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one (CID 18716256) is 1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[2-hydroxy-3-(1H-imidazol-2-ylsulfanyl)propyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one.

What is the SMILES notation for 1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[2-hydroxy-3-(1H-imidazol-2-ylsulfanyl)propyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one?

The canonical SMILES for 1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[2-hydroxy-3-(1H-imidazol-2-ylsulfanyl)propyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one is C=C1CC(CCC23CC4OC5C(OC6CCC(CC(=O)CC7C(CC8OC(CC)CC(C)C8=C)OC(CC(O)CSc8ncc[nH]8)C7OC)OC6C5O2)C4O3)OC1C.

What is the InChIKey of 1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[2-hydroxy-3-(1H-imidazol-2-ylsulfanyl)propyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one?

The InChIKey is PFQRBGSHDXVZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64N2O11S/c1-7-28-14-22(2)24(4)33(51-28)19-34-31(37(49-6)35(53-34)18-27(48)21-58-43-45-12-13-46-43)17-26(47)16-29-8-9-32-38(52-29)42-41-40(54-32)39-36(55-41)20-44(56-39,57-42)11-10-30-15-23(3)25(5)50-30/h12-13,22,25,27-42,48H,3-4,7-11,14-21H2,1-2,5-6H3,(H,45,46).

What are the key properties of 1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[2-hydroxy-3-(1H-imidazol-2-ylsulfanyl)propyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one?

1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[2-hydroxy-3-(1H-imidazol-2-ylsulfanyl)propyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one has a molecular weight of 829.07 g/mol, XLogP of 5.63, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(6-ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[2-hydroxy-3-(1H-imidazol-2-ylsulfanyl)propyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one is sourced from PubChem (CID 18716256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).