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

C84H108N6O6 — CID 101116096

About 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

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 (PubChem CID 101116096) has the molecular formula C84H108N6O6 and a molecular weight of 1297.82 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 101116096
• Molecular Formula: C84H108N6O6
• Molecular Weight: 1297.82 g/mol
• Exact Mass: 1296.83
• IUPAC Name: 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
• SMILES: CCn1ccnc1COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCc1nccn1CC)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCc1nccn1CC)Cc1cc(C(C)(C)C)cc(c1O)C2
• InChI: InChI=1S/C84H108N6O6/c1-22-88-28-25-85-70(88)49-94-76-58-31-52-37-64(79(4,5)6)39-54(73(52)91)33-60-45-68(83(16,17)18)47-62(77(60)95-50-71-86-26-29-89(71)23-2)35-56-41-66(81(10,11)12)42-57(75(56)93)36-63-48-69(84(19,20)21)46-61(78(63)96-51-72-87-27-30-90(72)24-3)34-55-40-65(80(7,8)9)38-53(74(55)92)32-59(76)44-67(43-58)82(13,14)15/h25-30,37-48,91-93H,22-24,31-36,49-51H2,1-21H3
• InChIKey: ZPECXERPYKDDLT-UHFFFAOYSA-N
• XLogP: 18.83
• TPSA: 141.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.82
LogP ≤ 5	18.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCn1ccnc1COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCc1nccn1CC)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCc1nccn1CC)Cc1cc(C(C)(C)C)cc(c1O)C2.

What is the InChIKey of 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?

The InChIKey is ZPECXERPYKDDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H108N6O6/c1-22-88-28-25-85-70(88)49-94-76-58-31-52-37-64(79(4,5)6)39-54(73(52)91)33-60-45-68(83(16,17)18)47-62(77(60)95-50-71-86-26-29-89(71)23-2)35-56-41-66(81(10,11)12)42-57(75(56)93)36-63-48-69(84(19,20)21)46-61(78(63)96-51-72-87-27-30-90(72)24-3)34-55-40-65(80(7,8)9)38-53(74(55)92)32-59(76)44-67(43-58)82(13,14)15/h25-30,37-48,91-93H,22-24,31-36,49-51H2,1-21H3.

What are the key properties of 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?

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 has a molecular weight of 1297.82 g/mol, XLogP of 18.83, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 101116096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).