5,11,17,23,29,35-hexatert-butyl-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40(48),41,43-henicosaene-49,50,51,52-tetrol

C74H90O6 — CID 10260580

About 5,11,17,23,29,35-hexatert-butyl-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40(48),41,43-henicosaene-49,50,51,52-tetrol

5,11,17,23,29,35-hexatert-butyl-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40(48),41,43-henicosaene-49,50,51,52-tetrol (PubChem CID 10260580) has the molecular formula C74H90O6 and a molecular weight of 1075.53 g/mol. Its IUPAC name is 5,11,17,23,29,35-hexatert-butyl-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40(48),41,43-henicosaene-49,50,51,52-tetrol.

Molecular Properties

• Compound Name: 5,11,17,23,29,35-hexatert-butyl-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40(48),41,43-henicosaene-49,50,51,52-tetrol
• PubChem CID: 10260580
• Molecular Formula: C74H90O6
• Molecular Weight: 1075.53 g/mol
• Exact Mass: 1074.67
• IUPAC Name: 5,11,17,23,29,35-hexatert-butyl-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40(48),41,43-henicosaene-49,50,51,52-tetrol
• SMILES: CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc3c1OCc1cccc(c1)COc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)C3)Cc1cc(C(C)(C)C)cc(c1O)C2
• InChI: InChI=1S/C74H90O6/c1-69(2,3)57-29-45-23-46-30-58(70(4,5)6)34-50(64(46)76)26-55-39-62(74(16,17)18)40-56-28-52-36-60(72(10,11)12)32-48(66(52)78)24-47-31-59(71(7,8)9)35-51(65(47)77)27-54-38-61(73(13,14)15)37-53(25-49(33-57)63(45)75)67(54)79-41-43-20-19-21-44(22-43)42-80-68(55)56/h19-22,29-40,75-78H,23-28,41-42H2,1-18H3
• InChIKey: HUOGIJJQGKHCEE-UHFFFAOYSA-N
• XLogP: 17.62
• TPSA: 99.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.53
LogP ≤ 5	17.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5,11,17,23,29,35-hexatert-butyl-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40(48),41,43-henicosaene-49,50,51,52-tetrol?

The IUPAC name of 5,11,17,23,29,35-hexatert-butyl-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40(48),41,43-henicosaene-49,50,51,52-tetrol (CID 10260580) is 5,11,17,23,29,35-hexatert-butyl-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40(48),41,43-henicosaene-49,50,51,52-tetrol.

What is the SMILES notation for 5,11,17,23,29,35-hexatert-butyl-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40(48),41,43-henicosaene-49,50,51,52-tetrol?

The canonical SMILES for 5,11,17,23,29,35-hexatert-butyl-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40(48),41,43-henicosaene-49,50,51,52-tetrol is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc3c1OCc1cccc(c1)COc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)C3)Cc1cc(C(C)(C)C)cc(c1O)C2.

What is the InChIKey of 5,11,17,23,29,35-hexatert-butyl-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40(48),41,43-henicosaene-49,50,51,52-tetrol?

The InChIKey is HUOGIJJQGKHCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H90O6/c1-69(2,3)57-29-45-23-46-30-58(70(4,5)6)34-50(64(46)76)26-55-39-62(74(16,17)18)40-56-28-52-36-60(72(10,11)12)32-48(66(52)78)24-47-31-59(71(7,8)9)35-51(65(47)77)27-54-38-61(73(13,14)15)37-53(25-49(33-57)63(45)75)67(54)79-41-43-20-19-21-44(22-43)42-80-68(55)56/h19-22,29-40,75-78H,23-28,41-42H2,1-18H3.

What are the key properties of 5,11,17,23,29,35-hexatert-butyl-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40(48),41,43-henicosaene-49,50,51,52-tetrol?

5,11,17,23,29,35-hexatert-butyl-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40(48),41,43-henicosaene-49,50,51,52-tetrol has a molecular weight of 1075.53 g/mol, XLogP of 17.62, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,17,23,29,35-hexatert-butyl-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40(48),41,43-henicosaene-49,50,51,52-tetrol is sourced from PubChem (CID 10260580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).