48-bromo-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

C74H89BrO6 — CID 15782722

About 48-bromo-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

48-bromo-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 15782722) has the molecular formula C74H89BrO6 and a molecular weight of 1154.42 g/mol. Its IUPAC name is 48-bromo-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: 48-bromo-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: 15782722
• Molecular Formula: C74H89BrO6
• Molecular Weight: 1154.42 g/mol
• Exact Mass: 1152.58
• IUPAC Name: 48-bromo-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(c1Br)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/C74H89BrO6/c1-69(2,3)56-28-44-22-45-29-57(70(4,5)6)33-49(64(45)77)25-54-38-61(74(16,17)18)39-55-27-51-35-59(72(10,11)12)31-47(66(51)79)23-46-30-58(71(7,8)9)34-50(65(46)78)26-53-37-60(73(13,14)15)36-52(24-48(32-56)63(44)76)67(53)80-40-42-20-19-21-43(62(42)75)41-81-68(54)55/h19-21,28-39,76-79H,22-27,40-41H2,1-18H3
• InChIKey: PELIGQVGOBYAEC-UHFFFAOYSA-N
• XLogP: 18.39
• TPSA: 99.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1154.42
LogP ≤ 5	18.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 48-bromo-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 48-bromo-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 15782722) is 48-bromo-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 48-bromo-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 48-bromo-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(c1Br)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 48-bromo-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 PELIGQVGOBYAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H89BrO6/c1-69(2,3)56-28-44-22-45-29-57(70(4,5)6)33-49(64(45)77)25-54-38-61(74(16,17)18)39-55-27-51-35-59(72(10,11)12)31-47(66(51)79)23-46-30-58(71(7,8)9)34-50(65(46)78)26-53-37-60(73(13,14)15)36-52(24-48(32-56)63(44)76)67(53)80-40-42-20-19-21-43(62(42)75)41-81-68(54)55/h19-21,28-39,76-79H,22-27,40-41H2,1-18H3.

What are the key properties of 48-bromo-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?

48-bromo-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 1154.42 g/mol, XLogP of 18.39, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 48-bromo-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 15782722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).