1-methyl-2-[[5,11,17,23,29-pentatert-butyl-38,40,42-triethoxy-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(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxymethyl]imidazole

C83H106N6O6 — CID 101085620

IUPAC1-methyl-2-[[5,11,17,23,29-pentatert-butyl-38,40,42-triethoxy-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(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxymethyl]imidazole
SMILESCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)Cc1cc(C(C)(C)C)cc(c1OCC)Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)Cc1cc(C(C)(C)C)cc(c1OCC)Cc1cccc(c1OCc1nccn1C)C2
InChIInChI=1S/C83H106N6O6/c1-22-90-74-55-34-53-26-25-27-54(73(53)93-50-70-84-28-31-87(70)19)35-56-41-66(80(7,8)9)43-58(75(56)91-23-2)37-62-47-69(83(16,17)18)49-64(78(62)95-52-72-86-30-33-89(72)21)39-60-45-67(81(10,11)12)44-59(76(60)92-24-3)38-63-48-68(82(13,14)15)46-61(36-57(74)42-65(40-55)79(4,5)6)77(63)94-51-71-85-29-32-88(71)20/h25-33,40-49H,22-24,34-39,50-52H2,1-21H3
InChIKeyPMXIJKZBASNISS-UHFFFAOYSA-N
MW1283.80 g/mol
LogP18.17
Rot. Bonds15

About 1-methyl-2-[[5,11,17,23,29-pentatert-butyl-38,40,42-triethoxy-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(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxymethyl]imidazole

1-methyl-2-[[5,11,17,23,29-pentatert-butyl-38,40,42-triethoxy-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(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxymethyl]imidazole (PubChem CID 101085620) has the molecular formula C83H106N6O6 and a molecular weight of 1283.80 g/mol. Its IUPAC name is 1-methyl-2-[[5,11,17,23,29-pentatert-butyl-38,40,42-triethoxy-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(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxymethyl]imidazole.

Molecular Properties

Compound Name1-methyl-2-[[5,11,17,23,29-pentatert-butyl-38,40,42-triethoxy-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(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxymethyl]imidazole
PubChem CID101085620
Molecular FormulaC83H106N6O6
Molecular Weight1283.80 g/mol
Exact Mass1282.82
IUPAC Name1-methyl-2-[[5,11,17,23,29-pentatert-butyl-38,40,42-triethoxy-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(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxymethyl]imidazole
SMILESCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)Cc1cc(C(C)(C)C)cc(c1OCC)Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)Cc1cc(C(C)(C)C)cc(c1OCC)Cc1cccc(c1OCc1nccn1C)C2
InChIInChI=1S/C83H106N6O6/c1-22-90-74-55-34-53-26-25-27-54(73(53)93-50-70-84-28-31-87(70)19)35-56-41-66(80(7,8)9)43-58(75(56)91-23-2)37-62-47-69(83(16,17)18)49-64(78(62)95-52-72-86-30-33-89(72)21)39-60-45-67(81(10,11)12)44-59(76(60)92-24-3)38-63-48-68(82(13,14)15)46-61(36-57(74)42-65(40-55)79(4,5)6)77(63)94-51-71-85-29-32-88(71)20/h25-33,40-49H,22-24,34-39,50-52H2,1-21H3
InChIKeyPMXIJKZBASNISS-UHFFFAOYSA-N
XLogP18.17
TPSA108.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001283.80
LogP ≤ 518.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 1-methyl-2-[[5,11,17,23,29-pentatert-butyl-38,40,42-triethoxy-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(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxymethyl]imidazole with MolForge

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Related Compounds

4-[[27-(3-cyanopropoxy)-26,28-bis[(1-methylimidazol-2-yl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile
CID 102289171
5,11,17,23,29,35-hexatert-butyl-38,40,42-tris[(1-ethylimidazol-2-yl)methoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-37,39,41-triol
CID 101116096
5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[(4-tert-butylphenyl)methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 15102923
8,17,26,35-tetratert-butyl-37,38,39,40-tetraethoxy-3,4,12,13,21,22,30,31-octaselenapentacyclo[31.3.1.16,10.115,19.124,28]tetraconta-1(36),6,8,10(40),15,17,19(39),24(38),25,27,33(37),34-dodecaene
CID 132567880
1-methyl-2-[[38,40,42-trimethoxy-39,41-bis[(1-methylimidazol-2-yl)methoxy]-5,11,17,23,29,35-hexanitro-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]imidazole
CID 101462703
ethanol;1-methyl-2-[[6,13,20-trimethoxy-12,19-bis[(1-methylimidazol-2-yl)methoxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]imidazole
CID 139144903
2-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methylimidazole
CID 122606420
5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(pyridin-2-ylmethoxy)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaen-31-ol
CID 10748840
2-[[5,11,17,23-tetratert-butyl-26-phenylmethoxy-27,28-bis(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine
CID 10351040
ethyl 2-[[11,23-ditert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetate
CID 101128417
3-[(1-methylimidazol-2-yl)methoxy]aniline
CID 39201154
11,23-ditert-butyl-4-iodo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 102450399

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[[5,11,17,23,29-pentatert-butyl-38,40,42-triethoxy-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(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxymethyl]imidazole?
The IUPAC name of 1-methyl-2-[[5,11,17,23,29-pentatert-butyl-38,40,42-triethoxy-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(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxymethyl]imidazole (CID 101085620) is 1-methyl-2-[[5,11,17,23,29-pentatert-butyl-38,40,42-triethoxy-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(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxymethyl]imidazole.
What is the SMILES notation for 1-methyl-2-[[5,11,17,23,29-pentatert-butyl-38,40,42-triethoxy-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(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxymethyl]imidazole?
The canonical SMILES for 1-methyl-2-[[5,11,17,23,29-pentatert-butyl-38,40,42-triethoxy-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(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxymethyl]imidazole is CCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)Cc1cc(C(C)(C)C)cc(c1OCC)Cc1cc(C(C)(C)C)cc(c1OCc1nccn1C)Cc1cc(C(C)(C)C)cc(c1OCC)Cc1cccc(c1OCc1nccn1C)C2.
What is the InChIKey of 1-methyl-2-[[5,11,17,23,29-pentatert-butyl-38,40,42-triethoxy-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(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxymethyl]imidazole?
The InChIKey is PMXIJKZBASNISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H106N6O6/c1-22-90-74-55-34-53-26-25-27-54(73(53)93-50-70-84-28-31-87(70)19)35-56-41-66(80(7,8)9)43-58(75(56)91-23-2)37-62-47-69(83(16,17)18)49-64(78(62)95-52-72-86-30-33-89(72)21)39-60-45-67(81(10,11)12)44-59(76(60)92-24-3)38-63-48-68(82(13,14)15)46-61(36-57(74)42-65(40-55)79(4,5)6)77(63)94-51-71-85-29-32-88(71)20/h25-33,40-49H,22-24,34-39,50-52H2,1-21H3.
What are the key properties of 1-methyl-2-[[5,11,17,23,29-pentatert-butyl-38,40,42-triethoxy-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(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxymethyl]imidazole?
1-methyl-2-[[5,11,17,23,29-pentatert-butyl-38,40,42-triethoxy-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(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxymethyl]imidazole has a molecular weight of 1283.80 g/mol, XLogP of 18.17, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[[5,11,17,23,29-pentatert-butyl-38,40,42-triethoxy-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(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxymethyl]imidazole is sourced from PubChem (CID 101085620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).