hexyl 6-[(51-methoxy-7,10,13,16,19,29,32,35,38,41,60,63,66,69,72-pentadecaoxa-2,24,46,55,76,77,78,79-octazadodecacyclo[54.19.1.13,23.125,45.147,54.04,22.06,20.026,44.028,42.048,53.057,75.059,73]nonaheptaconta-1(76),2,4,6(20),21,23,25(78),26,28(42),43,45,47,49,51,53,55,57,59(73),74-nonadecaen-50-yl)oxy]hexanoate

C69H84N8O19 — CID 177385150

About hexyl 6-[(51-methoxy-7,10,13,16,19,29,32,35,38,41,60,63,66,69,72-pentadecaoxa-2,24,46,55,76,77,78,79-octazadodecacyclo[54.19.1.13,23.125,45.147,54.04,22.06,20.026,44.028,42.048,53.057,75.059,73]nonaheptaconta-1(76),2,4,6(20),21,23,25(78),26,28(42),43,45,47,49,51,53,55,57,59(73),74-nonadecaen-50-yl)oxy]hexanoate

hexyl 6-[(51-methoxy-7,10,13,16,19,29,32,35,38,41,60,63,66,69,72-pentadecaoxa-2,24,46,55,76,77,78,79-octazadodecacyclo[54.19.1.13,23.125,45.147,54.04,22.06,20.026,44.028,42.048,53.057,75.059,73]nonaheptaconta-1(76),2,4,6(20),21,23,25(78),26,28(42),43,45,47,49,51,53,55,57,59(73),74-nonadecaen-50-yl)oxy]hexanoate (PubChem CID 177385150) has the molecular formula C69H84N8O19 and a molecular weight of 1329.47 g/mol. Its IUPAC name is hexyl 6-[(51-methoxy-7,10,13,16,19,29,32,35,38,41,60,63,66,69,72-pentadecaoxa-2,24,46,55,76,77,78,79-octazadodecacyclo[54.19.1.13,23.125,45.147,54.04,22.06,20.026,44.028,42.048,53.057,75.059,73]nonaheptaconta-1(76),2,4,6(20),21,23,25(78),26,28(42),43,45,47,49,51,53,55,57,59(73),74-nonadecaen-50-yl)oxy]hexanoate.

Molecular Properties

• Compound Name: hexyl 6-[(51-methoxy-7,10,13,16,19,29,32,35,38,41,60,63,66,69,72-pentadecaoxa-2,24,46,55,76,77,78,79-octazadodecacyclo[54.19.1.13,23.125,45.147,54.04,22.06,20.026,44.028,42.048,53.057,75.059,73]nonaheptaconta-1(76),2,4,6(20),21,23,25(78),26,28(42),43,45,47,49,51,53,55,57,59(73),74-nonadecaen-50-yl)oxy]hexanoate
• PubChem CID: 177385150
• Molecular Formula: C69H84N8O19
• Molecular Weight: 1329.47 g/mol
• Exact Mass: 1328.59
• IUPAC Name: hexyl 6-[(51-methoxy-7,10,13,16,19,29,32,35,38,41,60,63,66,69,72-pentadecaoxa-2,24,46,55,76,77,78,79-octazadodecacyclo[54.19.1.13,23.125,45.147,54.04,22.06,20.026,44.028,42.048,53.057,75.059,73]nonaheptaconta-1(76),2,4,6(20),21,23,25(78),26,28(42),43,45,47,49,51,53,55,57,59(73),74-nonadecaen-50-yl)oxy]hexanoate
• SMILES: CCCCCCOC(=O)CCCCCOc1cc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2cc1OC)-c1cc2c(cc1-6)OCCOCCOCCOCCO2)c1cc2c(cc51)OCCOCCOCCOCCO2)-c1cc2c(cc1-4)OCCOCCOCCOCCO2
• InChI: InChI=1S/C69H84N8O19/c1-3-4-5-8-12-96-61(78)10-7-6-9-11-89-54-38-46-45(37-53(54)79-2)62-70-63(46)72-65-49-41-57-58(93-34-28-86-22-16-81-15-21-85-27-33-92-57)42-50(49)67(74-65)76-69-52-44-60-59(94-35-29-87-23-17-82-18-24-88-30-36-95-60)43-51(52)68(77-69)75-66-48-40-56-55(39-47(48)64(71-62)73-66)90-31-25-83-19-13-80-14-20-84-26-32-91-56/h37-44H,3-36H2,1-2H3,(H2,70,71,72,73,74,75,76,77)
• InChIKey: UYJVDQMWVTUOSD-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 292.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 13
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1329.47
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexyl 6-[(51-methoxy-7,10,13,16,19,29,32,35,38,41,60,63,66,69,72-pentadecaoxa-2,24,46,55,76,77,78,79-octazadodecacyclo[54.19.1.13,23.125,45.147,54.04,22.06,20.026,44.028,42.048,53.057,75.059,73]nonaheptaconta-1(76),2,4,6(20),21,23,25(78),26,28(42),43,45,47,49,51,53,55,57,59(73),74-nonadecaen-50-yl)oxy]hexanoate?

The IUPAC name of hexyl 6-[(51-methoxy-7,10,13,16,19,29,32,35,38,41,60,63,66,69,72-pentadecaoxa-2,24,46,55,76,77,78,79-octazadodecacyclo[54.19.1.13,23.125,45.147,54.04,22.06,20.026,44.028,42.048,53.057,75.059,73]nonaheptaconta-1(76),2,4,6(20),21,23,25(78),26,28(42),43,45,47,49,51,53,55,57,59(73),74-nonadecaen-50-yl)oxy]hexanoate (CID 177385150) is hexyl 6-[(51-methoxy-7,10,13,16,19,29,32,35,38,41,60,63,66,69,72-pentadecaoxa-2,24,46,55,76,77,78,79-octazadodecacyclo[54.19.1.13,23.125,45.147,54.04,22.06,20.026,44.028,42.048,53.057,75.059,73]nonaheptaconta-1(76),2,4,6(20),21,23,25(78),26,28(42),43,45,47,49,51,53,55,57,59(73),74-nonadecaen-50-yl)oxy]hexanoate.

What is the SMILES notation for hexyl 6-[(51-methoxy-7,10,13,16,19,29,32,35,38,41,60,63,66,69,72-pentadecaoxa-2,24,46,55,76,77,78,79-octazadodecacyclo[54.19.1.13,23.125,45.147,54.04,22.06,20.026,44.028,42.048,53.057,75.059,73]nonaheptaconta-1(76),2,4,6(20),21,23,25(78),26,28(42),43,45,47,49,51,53,55,57,59(73),74-nonadecaen-50-yl)oxy]hexanoate?

The canonical SMILES for hexyl 6-[(51-methoxy-7,10,13,16,19,29,32,35,38,41,60,63,66,69,72-pentadecaoxa-2,24,46,55,76,77,78,79-octazadodecacyclo[54.19.1.13,23.125,45.147,54.04,22.06,20.026,44.028,42.048,53.057,75.059,73]nonaheptaconta-1(76),2,4,6(20),21,23,25(78),26,28(42),43,45,47,49,51,53,55,57,59(73),74-nonadecaen-50-yl)oxy]hexanoate is CCCCCCOC(=O)CCCCCOc1cc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2cc1OC)-c1cc2c(cc1-6)OCCOCCOCCOCCO2)c1cc2c(cc51)OCCOCCOCCOCCO2)-c1cc2c(cc1-4)OCCOCCOCCOCCO2.

What is the InChIKey of hexyl 6-[(51-methoxy-7,10,13,16,19,29,32,35,38,41,60,63,66,69,72-pentadecaoxa-2,24,46,55,76,77,78,79-octazadodecacyclo[54.19.1.13,23.125,45.147,54.04,22.06,20.026,44.028,42.048,53.057,75.059,73]nonaheptaconta-1(76),2,4,6(20),21,23,25(78),26,28(42),43,45,47,49,51,53,55,57,59(73),74-nonadecaen-50-yl)oxy]hexanoate?

The InChIKey is UYJVDQMWVTUOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H84N8O19/c1-3-4-5-8-12-96-61(78)10-7-6-9-11-89-54-38-46-45(37-53(54)79-2)62-70-63(46)72-65-49-41-57-58(93-34-28-86-22-16-81-15-21-85-27-33-92-57)42-50(49)67(74-65)76-69-52-44-60-59(94-35-29-87-23-17-82-18-24-88-30-36-95-60)43-51(52)68(77-69)75-66-48-40-56-55(39-47(48)64(71-62)73-66)90-31-25-83-19-13-80-14-20-84-26-32-91-56/h37-44H,3-36H2,1-2H3,(H2,70,71,72,73,74,75,76,77).

What are the key properties of hexyl 6-[(51-methoxy-7,10,13,16,19,29,32,35,38,41,60,63,66,69,72-pentadecaoxa-2,24,46,55,76,77,78,79-octazadodecacyclo[54.19.1.13,23.125,45.147,54.04,22.06,20.026,44.028,42.048,53.057,75.059,73]nonaheptaconta-1(76),2,4,6(20),21,23,25(78),26,28(42),43,45,47,49,51,53,55,57,59(73),74-nonadecaen-50-yl)oxy]hexanoate?

hexyl 6-[(51-methoxy-7,10,13,16,19,29,32,35,38,41,60,63,66,69,72-pentadecaoxa-2,24,46,55,76,77,78,79-octazadodecacyclo[54.19.1.13,23.125,45.147,54.04,22.06,20.026,44.028,42.048,53.057,75.059,73]nonaheptaconta-1(76),2,4,6(20),21,23,25(78),26,28(42),43,45,47,49,51,53,55,57,59(73),74-nonadecaen-50-yl)oxy]hexanoate has a molecular weight of 1329.47 g/mol, XLogP of 9.40, 13 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl 6-[(51-methoxy-7,10,13,16,19,29,32,35,38,41,60,63,66,69,72-pentadecaoxa-2,24,46,55,76,77,78,79-octazadodecacyclo[54.19.1.13,23.125,45.147,54.04,22.06,20.026,44.028,42.048,53.057,75.059,73]nonaheptaconta-1(76),2,4,6(20),21,23,25(78),26,28(42),43,45,47,49,51,53,55,57,59(73),74-nonadecaen-50-yl)oxy]hexanoate is sourced from PubChem (CID 177385150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).