5,11,17,23,29,35-hexatert-butyl-38,40,42-tris(pyridin-2-ylmethoxy)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

C84H99N3O6 — CID 10418900

About 5,11,17,23,29,35-hexatert-butyl-38,40,42-tris(pyridin-2-ylmethoxy)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(pyridin-2-ylmethoxy)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 10418900) has the molecular formula C84H99N3O6 and a molecular weight of 1246.73 g/mol. Its IUPAC name is 5,11,17,23,29,35-hexatert-butyl-38,40,42-tris(pyridin-2-ylmethoxy)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(pyridin-2-ylmethoxy)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: 10418900
• Molecular Formula: C84H99N3O6
• Molecular Weight: 1246.73 g/mol
• Exact Mass: 1245.75
• IUPAC Name: 5,11,17,23,29,35-hexatert-butyl-38,40,42-tris(pyridin-2-ylmethoxy)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: CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCc1ccccn1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCc1ccccn1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCc1ccccn1)C2
• InChI: InChI=1S/C84H99N3O6/c1-79(2,3)64-37-52-31-58-43-67(82(10,11)12)45-60(76(58)91-49-70-25-19-22-28-85-70)33-54-39-65(80(4,5)6)41-56(74(54)89)35-62-47-69(84(16,17)18)48-63(78(62)93-51-72-27-21-24-30-87-72)36-57-42-66(81(7,8)9)40-55(75(57)90)34-61-46-68(83(13,14)15)44-59(32-53(38-64)73(52)88)77(61)92-50-71-26-20-23-29-86-71/h19-30,37-48,88-90H,31-36,49-51H2,1-18H3
• InChIKey: IWLXOFXABXGUTB-UHFFFAOYSA-N
• XLogP: 19.37
• TPSA: 127.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1246.73
LogP ≤ 5	19.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5,11,17,23,29,35-hexatert-butyl-38,40,42-tris(pyridin-2-ylmethoxy)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(pyridin-2-ylmethoxy)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 10418900) is 5,11,17,23,29,35-hexatert-butyl-38,40,42-tris(pyridin-2-ylmethoxy)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(pyridin-2-ylmethoxy)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(pyridin-2-ylmethoxy)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 CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCc1ccccn1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCc1ccccn1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCc1ccccn1)C2.

What is the InChIKey of 5,11,17,23,29,35-hexatert-butyl-38,40,42-tris(pyridin-2-ylmethoxy)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 IWLXOFXABXGUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H99N3O6/c1-79(2,3)64-37-52-31-58-43-67(82(10,11)12)45-60(76(58)91-49-70-25-19-22-28-85-70)33-54-39-65(80(4,5)6)41-56(74(54)89)35-62-47-69(84(16,17)18)48-63(78(62)93-51-72-27-21-24-30-87-72)36-57-42-66(81(7,8)9)40-55(75(57)90)34-61-46-68(83(13,14)15)44-59(32-53(38-64)73(52)88)77(61)92-50-71-26-20-23-29-86-71/h19-30,37-48,88-90H,31-36,49-51H2,1-18H3.

What are the key properties of 5,11,17,23,29,35-hexatert-butyl-38,40,42-tris(pyridin-2-ylmethoxy)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(pyridin-2-ylmethoxy)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 1246.73 g/mol, XLogP of 19.37, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,17,23,29,35-hexatert-butyl-38,40,42-tris(pyridin-2-ylmethoxy)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 10418900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).