25,31,37,42-tetratert-butyl-46,47,48,49,50-pentamethoxy-7,12,17-trimethyl-3,21-dioxanonacyclo[21.15.7.15,9.110,14.115,19.129,33.140,44.02,35.022,27]pentaconta-1,5(50),6,8,10,12,14(49),15,17,19(48),22,24,26,29(47),30,32,35,37,40,42,44(46)-henicosaene

C72H86O7 — CID 10953315

About 25,31,37,42-tetratert-butyl-46,47,48,49,50-pentamethoxy-7,12,17-trimethyl-3,21-dioxanonacyclo[21.15.7.15,9.110,14.115,19.129,33.140,44.02,35.022,27]pentaconta-1,5(50),6,8,10,12,14(49),15,17,19(48),22,24,26,29(47),30,32,35,37,40,42,44(46)-henicosaene

25,31,37,42-tetratert-butyl-46,47,48,49,50-pentamethoxy-7,12,17-trimethyl-3,21-dioxanonacyclo[21.15.7.15,9.110,14.115,19.129,33.140,44.02,35.022,27]pentaconta-1,5(50),6,8,10,12,14(49),15,17,19(48),22,24,26,29(47),30,32,35,37,40,42,44(46)-henicosaene (PubChem CID 10953315) has the molecular formula C72H86O7 and a molecular weight of 1063.47 g/mol. Its IUPAC name is 25,31,37,42-tetratert-butyl-46,47,48,49,50-pentamethoxy-7,12,17-trimethyl-3,21-dioxanonacyclo[21.15.7.15,9.110,14.115,19.129,33.140,44.02,35.022,27]pentaconta-1,5(50),6,8,10,12,14(49),15,17,19(48),22,24,26,29(47),30,32,35,37,40,42,44(46)-henicosaene.

Molecular Properties

• Compound Name: 25,31,37,42-tetratert-butyl-46,47,48,49,50-pentamethoxy-7,12,17-trimethyl-3,21-dioxanonacyclo[21.15.7.15,9.110,14.115,19.129,33.140,44.02,35.022,27]pentaconta-1,5(50),6,8,10,12,14(49),15,17,19(48),22,24,26,29(47),30,32,35,37,40,42,44(46)-henicosaene
• PubChem CID: 10953315
• Molecular Formula: C72H86O7
• Molecular Weight: 1063.47 g/mol
• Exact Mass: 1062.64
• IUPAC Name: 25,31,37,42-tetratert-butyl-46,47,48,49,50-pentamethoxy-7,12,17-trimethyl-3,21-dioxanonacyclo[21.15.7.15,9.110,14.115,19.129,33.140,44.02,35.022,27]pentaconta-1,5(50),6,8,10,12,14(49),15,17,19(48),22,24,26,29(47),30,32,35,37,40,42,44(46)-henicosaene
• SMILES: COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc3c1OCc1cc(C)cc(c1OC)-c1cc(C)cc(c1OC)-c1cc(C)cc(c1OC)COc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OC)C3)C2
• InChI: InChI=1S/C72H86O7/c1-41-21-52-39-78-64-48-27-44-31-54(69(4,5)6)33-46(62(44)73-16)29-50-37-57(72(13,14)15)38-51(30-47-34-55(70(7,8)9)32-45(63(47)74-17)28-49(64)36-56(35-48)71(10,11)12)65(50)79-40-53-22-42(2)24-59(67(53)76-19)61-26-43(3)25-60(68(61)77-20)58(23-41)66(52)75-18/h21-26,31-38H,27-30,39-40H2,1-20H3
• InChIKey: PIIJWEVPHKUDIL-UHFFFAOYSA-N
• XLogP: 17.33
• TPSA: 64.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.47
LogP ≤ 5	17.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 25,31,37,42-tetratert-butyl-46,47,48,49,50-pentamethoxy-7,12,17-trimethyl-3,21-dioxanonacyclo[21.15.7.15,9.110,14.115,19.129,33.140,44.02,35.022,27]pentaconta-1,5(50),6,8,10,12,14(49),15,17,19(48),22,24,26,29(47),30,32,35,37,40,42,44(46)-henicosaene?

The IUPAC name of 25,31,37,42-tetratert-butyl-46,47,48,49,50-pentamethoxy-7,12,17-trimethyl-3,21-dioxanonacyclo[21.15.7.15,9.110,14.115,19.129,33.140,44.02,35.022,27]pentaconta-1,5(50),6,8,10,12,14(49),15,17,19(48),22,24,26,29(47),30,32,35,37,40,42,44(46)-henicosaene (CID 10953315) is 25,31,37,42-tetratert-butyl-46,47,48,49,50-pentamethoxy-7,12,17-trimethyl-3,21-dioxanonacyclo[21.15.7.15,9.110,14.115,19.129,33.140,44.02,35.022,27]pentaconta-1,5(50),6,8,10,12,14(49),15,17,19(48),22,24,26,29(47),30,32,35,37,40,42,44(46)-henicosaene.

What is the SMILES notation for 25,31,37,42-tetratert-butyl-46,47,48,49,50-pentamethoxy-7,12,17-trimethyl-3,21-dioxanonacyclo[21.15.7.15,9.110,14.115,19.129,33.140,44.02,35.022,27]pentaconta-1,5(50),6,8,10,12,14(49),15,17,19(48),22,24,26,29(47),30,32,35,37,40,42,44(46)-henicosaene?

The canonical SMILES for 25,31,37,42-tetratert-butyl-46,47,48,49,50-pentamethoxy-7,12,17-trimethyl-3,21-dioxanonacyclo[21.15.7.15,9.110,14.115,19.129,33.140,44.02,35.022,27]pentaconta-1,5(50),6,8,10,12,14(49),15,17,19(48),22,24,26,29(47),30,32,35,37,40,42,44(46)-henicosaene is COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc3c1OCc1cc(C)cc(c1OC)-c1cc(C)cc(c1OC)-c1cc(C)cc(c1OC)COc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OC)C3)C2.

What is the InChIKey of 25,31,37,42-tetratert-butyl-46,47,48,49,50-pentamethoxy-7,12,17-trimethyl-3,21-dioxanonacyclo[21.15.7.15,9.110,14.115,19.129,33.140,44.02,35.022,27]pentaconta-1,5(50),6,8,10,12,14(49),15,17,19(48),22,24,26,29(47),30,32,35,37,40,42,44(46)-henicosaene?

The InChIKey is PIIJWEVPHKUDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H86O7/c1-41-21-52-39-78-64-48-27-44-31-54(69(4,5)6)33-46(62(44)73-16)29-50-37-57(72(13,14)15)38-51(30-47-34-55(70(7,8)9)32-45(63(47)74-17)28-49(64)36-56(35-48)71(10,11)12)65(50)79-40-53-22-42(2)24-59(67(53)76-19)61-26-43(3)25-60(68(61)77-20)58(23-41)66(52)75-18/h21-26,31-38H,27-30,39-40H2,1-20H3.

What are the key properties of 25,31,37,42-tetratert-butyl-46,47,48,49,50-pentamethoxy-7,12,17-trimethyl-3,21-dioxanonacyclo[21.15.7.15,9.110,14.115,19.129,33.140,44.02,35.022,27]pentaconta-1,5(50),6,8,10,12,14(49),15,17,19(48),22,24,26,29(47),30,32,35,37,40,42,44(46)-henicosaene?

25,31,37,42-tetratert-butyl-46,47,48,49,50-pentamethoxy-7,12,17-trimethyl-3,21-dioxanonacyclo[21.15.7.15,9.110,14.115,19.129,33.140,44.02,35.022,27]pentaconta-1,5(50),6,8,10,12,14(49),15,17,19(48),22,24,26,29(47),30,32,35,37,40,42,44(46)-henicosaene has a molecular weight of 1063.47 g/mol, XLogP of 17.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 25,31,37,42-tetratert-butyl-46,47,48,49,50-pentamethoxy-7,12,17-trimethyl-3,21-dioxanonacyclo[21.15.7.15,9.110,14.115,19.129,33.140,44.02,35.022,27]pentaconta-1,5(50),6,8,10,12,14(49),15,17,19(48),22,24,26,29(47),30,32,35,37,40,42,44(46)-henicosaene is sourced from PubChem (CID 10953315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).