1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-4-[[4-[[1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazole

C136H228N6O70 — CID 177444596

About 1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-4-[[4-[[1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazole

1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-4-[[4-[[1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazole (PubChem CID 177444596) has the molecular formula C136H228N6O70 and a molecular weight of 3067.29 g/mol. Its IUPAC name is 1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-4-[[4-[[1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazole.

Molecular Properties

• Compound Name: 1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-4-[[4-[[1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazole
• PubChem CID: 177444596
• Molecular Formula: C136H228N6O70
• Molecular Weight: 3067.29 g/mol
• Exact Mass: 3065.45
• IUPAC Name: 1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-4-[[4-[[1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazole
• SMILES: COCC1OC2OC3C(COC)OC(OC4C(COC)OC(OC5C(Cn6cc(COc7ccc(OCc8cn(CC9OC%10OC%11C(COC)OC(OC%12C(COC)OC(OC%13C(COC)OC(OC%14C(COC)OC(OC%15C(COC)OC(OC%16C(COC)OC(OC9C(OC)C%10OC)C(OC)C%16OC)C(OC)C%15OC)C(OC)C%14OC)C(OC)C%13OC)C(OC)C%12OC)C(OC)C%11OC)nn8)cc7)nn6)OC(OC6C(COC)OC(OC7C(COC)OC(OC8C(COC)OC(OC1C(OC)C2OC)C(OC)C8OC)C(OC)C7OC)C(OC)C6OC)C(OC)C5OC)C(OC)C4OC)C(OC)C3OC
• InChI: InChI=1S/C136H228N6O70/c1-143-51-69-83-97(157-15)113(173-31)127(189-69)205-87-73(55-147-5)193-131(117(177-35)101(87)161-19)209-91-77(59-151-9)197-135(121(181-39)105(91)165-23)211-93-79(61-153-11)195-133(119(179-37)107(93)167-25)207-89-75(57-149-7)191-129(115(175-33)103(89)163-21)203-85-71(53-145-3)187-125(111(171-29)99(85)159-17)199-81-67(185-123(201-83)109(169-27)95(81)155-13)47-141-45-63(137-139-141)49-183-65-41-43-66(44-42-65)184-50-64-46-142(140-138-64)48-68-82-96(156-14)110(170-28)124(186-68)202-84-70(52-144-2)190-128(114(174-32)98(84)158-16)206-88-74(56-148-6)194-132(118(178-36)102(88)162-20)210-92-78(60-152-10)198-136(122(182-40)106(92)166-24)212-94-80(62-154-12)196-134(120(180-38)108(94)168-26)208-90-76(58-150-8)192-130(116(176-34)104(90)164-22)204-86-72(54-146-4)188-126(200-82)112(172-30)100(86)160-18/h41-46,67-136H,47-62H2,1-40H3
• InChIKey: NEBYKVVCRVYOEH-UHFFFAOYSA-N
• XLogP: -2.23
• TPSA: 707.52 Ų
• H-Bond Acceptors: 76
• Rotatable Bonds: 62
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3067.29
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	76

Frequently Asked Questions

What is the IUPAC name of 1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-4-[[4-[[1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazole?

The IUPAC name of 1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-4-[[4-[[1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazole (CID 177444596) is 1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-4-[[4-[[1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazole.

What is the SMILES notation for 1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-4-[[4-[[1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazole?

The canonical SMILES for 1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-4-[[4-[[1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazole is COCC1OC2OC3C(COC)OC(OC4C(COC)OC(OC5C(Cn6cc(COc7ccc(OCc8cn(CC9OC%10OC%11C(COC)OC(OC%12C(COC)OC(OC%13C(COC)OC(OC%14C(COC)OC(OC%15C(COC)OC(OC%16C(COC)OC(OC9C(OC)C%10OC)C(OC)C%16OC)C(OC)C%15OC)C(OC)C%14OC)C(OC)C%13OC)C(OC)C%12OC)C(OC)C%11OC)nn8)cc7)nn6)OC(OC6C(COC)OC(OC7C(COC)OC(OC8C(COC)OC(OC1C(OC)C2OC)C(OC)C8OC)C(OC)C7OC)C(OC)C6OC)C(OC)C5OC)C(OC)C4OC)C(OC)C3OC.

What is the InChIKey of 1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-4-[[4-[[1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazole?

The InChIKey is NEBYKVVCRVYOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C136H228N6O70/c1-143-51-69-83-97(157-15)113(173-31)127(189-69)205-87-73(55-147-5)193-131(117(177-35)101(87)161-19)209-91-77(59-151-9)197-135(121(181-39)105(91)165-23)211-93-79(61-153-11)195-133(119(179-37)107(93)167-25)207-89-75(57-149-7)191-129(115(175-33)103(89)163-21)203-85-71(53-145-3)187-125(111(171-29)99(85)159-17)199-81-67(185-123(201-83)109(169-27)95(81)155-13)47-141-45-63(137-139-141)49-183-65-41-43-66(44-42-65)184-50-64-46-142(140-138-64)48-68-82-96(156-14)110(170-28)124(186-68)202-84-70(52-144-2)190-128(114(174-32)98(84)158-16)206-88-74(56-148-6)194-132(118(178-36)102(88)162-20)210-92-78(60-152-10)198-136(122(182-40)106(92)166-24)212-94-80(62-154-12)196-134(120(180-38)108(94)168-26)208-90-76(58-150-8)192-130(116(176-34)104(90)164-22)204-86-72(54-146-4)188-126(200-82)112(172-30)100(86)160-18/h41-46,67-136H,47-62H2,1-40H3.

What are the key properties of 1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-4-[[4-[[1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazole?

1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-4-[[4-[[1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazole has a molecular weight of 3067.29 g/mol, XLogP of -2.23, 62 rotatable bonds, 0 hydrogen bond donors, and 76 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]-4-[[4-[[1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazole is sourced from PubChem (CID 177444596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).