1-methyl-2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]imidazole

C72H84N6O6 — CID 10887677

About 1-methyl-2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]imidazole

1-methyl-2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]imidazole (PubChem CID 10887677) has the molecular formula C72H84N6O6 and a molecular weight of 1129.50 g/mol. Its IUPAC name is 1-methyl-2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]imidazole.

Molecular Properties

• Compound Name: 1-methyl-2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]imidazole
• PubChem CID: 10887677
• Molecular Formula: C72H84N6O6
• Molecular Weight: 1129.50 g/mol
• Exact Mass: 1128.65
• IUPAC Name: 1-methyl-2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]imidazole
• SMILES: COc1c2cc(C(C)(C)C)cc1Cc1cccc(c1OCc1nccn1C)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cccc(c1OCc1nccn1C)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cccc(c1OCc1nccn1C)C2
• InChI: InChI=1S/C72H84N6O6/c1-70(2,3)58-37-52-31-46-19-16-21-48(67(46)82-43-61-73-25-28-76(61)10)33-54-39-59(71(4,5)6)41-56(65(54)80-14)35-50-23-18-24-51(69(50)84-45-63-75-27-30-78(63)12)36-57-42-60(72(7,8)9)40-55(66(57)81-15)34-49-22-17-20-47(32-53(38-58)64(52)79-13)68(49)83-44-62-74-26-29-77(62)11/h16-30,37-42H,31-36,43-45H2,1-15H3
• InChIKey: JCTCGXFZHOFJLC-UHFFFAOYSA-N
• XLogP: 14.40
• TPSA: 108.84 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.50
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]imidazole?

The IUPAC name of 1-methyl-2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]imidazole (CID 10887677) is 1-methyl-2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]imidazole.

What is the SMILES notation for 1-methyl-2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]imidazole?

The canonical SMILES for 1-methyl-2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]imidazole is COc1c2cc(C(C)(C)C)cc1Cc1cccc(c1OCc1nccn1C)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cccc(c1OCc1nccn1C)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cccc(c1OCc1nccn1C)C2.

What is the InChIKey of 1-methyl-2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]imidazole?

The InChIKey is JCTCGXFZHOFJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H84N6O6/c1-70(2,3)58-37-52-31-46-19-16-21-48(67(46)82-43-61-73-25-28-76(61)10)33-54-39-59(71(4,5)6)41-56(65(54)80-14)35-50-23-18-24-51(69(50)84-45-63-75-27-30-78(63)12)36-57-42-60(72(7,8)9)40-55(66(57)81-15)34-49-22-17-20-47(32-53(38-58)64(52)79-13)68(49)83-44-62-74-26-29-77(62)11/h16-30,37-42H,31-36,43-45H2,1-15H3.

What are the key properties of 1-methyl-2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]imidazole?

1-methyl-2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]imidazole has a molecular weight of 1129.50 g/mol, XLogP of 14.40, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]imidazole is sourced from PubChem (CID 10887677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).