8,9,22,23,36,37-hexadodecoxydecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosaene

C126H180O6 — CID 102519269

About 8,9,22,23,36,37-hexadodecoxydecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosaene

8,9,22,23,36,37-hexadodecoxydecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosaene (PubChem CID 102519269) has the molecular formula C126H180O6 and a molecular weight of 1790.82 g/mol. Its IUPAC name is 8,9,22,23,36,37-hexadodecoxydecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosaene.

Molecular Properties

• Compound Name: 8,9,22,23,36,37-hexadodecoxydecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosaene
• PubChem CID: 102519269
• Molecular Formula: C126H180O6
• Molecular Weight: 1790.82 g/mol
• Exact Mass: 1789.38
• IUPAC Name: 8,9,22,23,36,37-hexadodecoxydecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosaene
• SMILES: CCCCCCCCCCCCOc1cc2c3ccc(cc3)c3ccc(cc3)c3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc3c3ccc(cc3)c3ccc(cc3)c3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc3c3ccc(cc3)c3ccc(cc3)c2cc1OCCCCCCCCCCCC
• InChI: InChI=1S/C126H180O6/c1-7-13-19-25-31-37-43-49-55-61-91-127-121-97-115-109-79-67-103(68-80-109)105-71-83-111(84-72-105)117-99-123(129-93-63-57-51-45-39-33-27-21-15-9-3)125(131-95-65-59-53-47-41-35-29-23-17-11-5)101-119(117)113-87-75-107(76-88-113)108-77-89-114(90-78-108)120-102-126(132-96-66-60-54-48-42-36-30-24-18-12-6)124(130-94-64-58-52-46-40-34-28-22-16-10-4)100-118(120)112-85-73-106(74-86-112)104-69-81-110(82-70-104)116(115)98-122(121)128-92-62-56-50-44-38-32-26-20-14-8-2/h67-90,97-102H,7-66,91-96H2,1-6H3/b105-103-,106-104-,108-107-,115-109-,116-110-,117-111-,118-112-,119-113-,120-114-
• InChIKey: IYKNYHJSUNDDMV-YGZQIWKDSA-N
• XLogP: 41.24
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 72
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1790.82
LogP ≤ 5	41.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,9,22,23,36,37-hexadodecoxydecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosaene?

The IUPAC name of 8,9,22,23,36,37-hexadodecoxydecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosaene (CID 102519269) is 8,9,22,23,36,37-hexadodecoxydecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosaene.

What is the SMILES notation for 8,9,22,23,36,37-hexadodecoxydecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosaene?

The canonical SMILES for 8,9,22,23,36,37-hexadodecoxydecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosaene is CCCCCCCCCCCCOc1cc2c3ccc(cc3)c3ccc(cc3)c3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc3c3ccc(cc3)c3ccc(cc3)c3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc3c3ccc(cc3)c3ccc(cc3)c2cc1OCCCCCCCCCCCC.

What is the InChIKey of 8,9,22,23,36,37-hexadodecoxydecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosaene?

The InChIKey is IYKNYHJSUNDDMV-YGZQIWKDSA-N. The full InChI is InChI=1S/C126H180O6/c1-7-13-19-25-31-37-43-49-55-61-91-127-121-97-115-109-79-67-103(68-80-109)105-71-83-111(84-72-105)117-99-123(129-93-63-57-51-45-39-33-27-21-15-9-3)125(131-95-65-59-53-47-41-35-29-23-17-11-5)101-119(117)113-87-75-107(76-88-113)108-77-89-114(90-78-108)120-102-126(132-96-66-60-54-48-42-36-30-24-18-12-6)124(130-94-64-58-52-46-40-34-28-22-16-10-4)100-118(120)112-85-73-106(74-86-112)104-69-81-110(82-70-104)116(115)98-122(121)128-92-62-56-50-44-38-32-26-20-14-8-2/h67-90,97-102H,7-66,91-96H2,1-6H3/b105-103-,106-104-,108-107-,115-109-,116-110-,117-111-,118-112-,119-113-,120-114-.

What are the key properties of 8,9,22,23,36,37-hexadodecoxydecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosaene?

8,9,22,23,36,37-hexadodecoxydecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosaene has a molecular weight of 1790.82 g/mol, XLogP of 41.24, 72 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8,9,22,23,36,37-hexadodecoxydecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-heptacosaene is sourced from PubChem (CID 102519269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).