5,11,17,23,29,35-hexatert-butyl-49,50,51,52-tetraethoxy-42-methoxy-38,46-dioxa-48-azanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaene

C82H107NO7 — CID 15782667

IUPAC5,11,17,23,29,35-hexatert-butyl-49,50,51,52-tetraethoxy-42-methoxy-38,46-dioxa-48-azanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaene
SMILESCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc3c1OCc1cc(OC)cc(n1)COc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC)Cc1cc(C(C)(C)C)cc(c1OCC)C3)Cc1cc(C(C)(C)C)cc(c1OCC)C2
InChIInChI=1S/C82H107NO7/c1-24-85-71-50-28-51-35-63(78(8,9)10)39-55(72(51)86-25-2)31-60-44-67(82(20,21)22)45-61-33-57-41-65(80(14,15)16)37-53(74(57)88-27-4)29-52-36-64(79(11,12)13)40-56(73(52)87-26-3)32-59-43-66(81(17,18)19)42-58(30-54(71)38-62(34-50)77(5,6)7)75(59)89-48-68-46-70(84-23)47-69(83-68)49-90-76(60)61/h34-47H,24-33,48-49H2,1-23H3
InChIKeyQUIZVTLGDQPTBJ-UHFFFAOYSA-N
MW1218.76 g/mol
LogP19.80
Rot. Bonds9

About 5,11,17,23,29,35-hexatert-butyl-49,50,51,52-tetraethoxy-42-methoxy-38,46-dioxa-48-azanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaene

5,11,17,23,29,35-hexatert-butyl-49,50,51,52-tetraethoxy-42-methoxy-38,46-dioxa-48-azanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaene (PubChem CID 15782667) has the molecular formula C82H107NO7 and a molecular weight of 1218.76 g/mol. Its IUPAC name is 5,11,17,23,29,35-hexatert-butyl-49,50,51,52-tetraethoxy-42-methoxy-38,46-dioxa-48-azanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaene.

Molecular Properties

Compound Name5,11,17,23,29,35-hexatert-butyl-49,50,51,52-tetraethoxy-42-methoxy-38,46-dioxa-48-azanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaene
PubChem CID15782667
Molecular FormulaC82H107NO7
Molecular Weight1218.76 g/mol
Exact Mass1217.80
IUPAC Name5,11,17,23,29,35-hexatert-butyl-49,50,51,52-tetraethoxy-42-methoxy-38,46-dioxa-48-azanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaene
SMILESCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc3c1OCc1cc(OC)cc(n1)COc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC)Cc1cc(C(C)(C)C)cc(c1OCC)C3)Cc1cc(C(C)(C)C)cc(c1OCC)C2
InChIInChI=1S/C82H107NO7/c1-24-85-71-50-28-51-35-63(78(8,9)10)39-55(72(51)86-25-2)31-60-44-67(82(20,21)22)45-61-33-57-41-65(80(14,15)16)37-53(74(57)88-27-4)29-52-36-64(79(11,12)13)40-56(73(52)87-26-3)32-59-43-66(81(17,18)19)42-58(30-54(71)38-62(34-50)77(5,6)7)75(59)89-48-68-46-70(84-23)47-69(83-68)49-90-76(60)61/h34-47H,24-33,48-49H2,1-23H3
InChIKeyQUIZVTLGDQPTBJ-UHFFFAOYSA-N
XLogP19.80
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001218.76
LogP ≤ 519.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5,11,17,23,29,35-hexatert-butyl-49,50,51,52-tetraethoxy-42-methoxy-38,46-dioxa-48-azanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11,17,23,29,35-hexatert-butyl-49,50,51,52-tetraethoxy-42-methoxy-38,46-dioxa-48-azanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaene?
The IUPAC name of 5,11,17,23,29,35-hexatert-butyl-49,50,51,52-tetraethoxy-42-methoxy-38,46-dioxa-48-azanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaene (CID 15782667) is 5,11,17,23,29,35-hexatert-butyl-49,50,51,52-tetraethoxy-42-methoxy-38,46-dioxa-48-azanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaene.
What is the SMILES notation for 5,11,17,23,29,35-hexatert-butyl-49,50,51,52-tetraethoxy-42-methoxy-38,46-dioxa-48-azanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaene?
The canonical SMILES for 5,11,17,23,29,35-hexatert-butyl-49,50,51,52-tetraethoxy-42-methoxy-38,46-dioxa-48-azanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaene is CCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc3c1OCc1cc(OC)cc(n1)COc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC)Cc1cc(C(C)(C)C)cc(c1OCC)C3)Cc1cc(C(C)(C)C)cc(c1OCC)C2.
What is the InChIKey of 5,11,17,23,29,35-hexatert-butyl-49,50,51,52-tetraethoxy-42-methoxy-38,46-dioxa-48-azanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaene?
The InChIKey is QUIZVTLGDQPTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H107NO7/c1-24-85-71-50-28-51-35-63(78(8,9)10)39-55(72(51)86-25-2)31-60-44-67(82(20,21)22)45-61-33-57-41-65(80(14,15)16)37-53(74(57)88-27-4)29-52-36-64(79(11,12)13)40-56(73(52)87-26-3)32-59-43-66(81(17,18)19)42-58(30-54(71)38-62(34-50)77(5,6)7)75(59)89-48-68-46-70(84-23)47-69(83-68)49-90-76(60)61/h34-47H,24-33,48-49H2,1-23H3.
What are the key properties of 5,11,17,23,29,35-hexatert-butyl-49,50,51,52-tetraethoxy-42-methoxy-38,46-dioxa-48-azanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaene?
5,11,17,23,29,35-hexatert-butyl-49,50,51,52-tetraethoxy-42-methoxy-38,46-dioxa-48-azanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaene has a molecular weight of 1218.76 g/mol, XLogP of 19.80, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23,29,35-hexatert-butyl-49,50,51,52-tetraethoxy-42-methoxy-38,46-dioxa-48-azanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaene is sourced from PubChem (CID 15782667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).