27,28,45,46-tetramethoxy-15,22,33,40,51,58-hexapropylheptadecacyclo[40.28.0.02,31.04,29.05,26.07,24.08,13.014,23.016,21.032,41.034,39.044,69.047,68.049,66.050,59.052,57.060,65]heptaconta-1(70),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68-pentatriacontaene

C92H82O4 — CID 164675262

About 27,28,45,46-tetramethoxy-15,22,33,40,51,58-hexapropylheptadecacyclo[40.28.0.02,31.04,29.05,26.07,24.08,13.014,23.016,21.032,41.034,39.044,69.047,68.049,66.050,59.052,57.060,65]heptaconta-1(70),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68-pentatriacontaene

27,28,45,46-tetramethoxy-15,22,33,40,51,58-hexapropylheptadecacyclo[40.28.0.02,31.04,29.05,26.07,24.08,13.014,23.016,21.032,41.034,39.044,69.047,68.049,66.050,59.052,57.060,65]heptaconta-1(70),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68-pentatriacontaene (PubChem CID 164675262) has the molecular formula C92H82O4 and a molecular weight of 1251.66 g/mol. Its IUPAC name is 27,28,45,46-tetramethoxy-15,22,33,40,51,58-hexapropylheptadecacyclo[40.28.0.02,31.04,29.05,26.07,24.08,13.014,23.016,21.032,41.034,39.044,69.047,68.049,66.050,59.052,57.060,65]heptaconta-1(70),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68-pentatriacontaene.

Molecular Properties

• Compound Name: 27,28,45,46-tetramethoxy-15,22,33,40,51,58-hexapropylheptadecacyclo[40.28.0.02,31.04,29.05,26.07,24.08,13.014,23.016,21.032,41.034,39.044,69.047,68.049,66.050,59.052,57.060,65]heptaconta-1(70),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68-pentatriacontaene
• PubChem CID: 164675262
• Molecular Formula: C92H82O4
• Molecular Weight: 1251.66 g/mol
• Exact Mass: 1250.62
• IUPAC Name: 27,28,45,46-tetramethoxy-15,22,33,40,51,58-hexapropylheptadecacyclo[40.28.0.02,31.04,29.05,26.07,24.08,13.014,23.016,21.032,41.034,39.044,69.047,68.049,66.050,59.052,57.060,65]heptaconta-1(70),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68-pentatriacontaene
• SMILES: CCCc1c2ccccc2c(CCC)c2c3cc4c(OC)c(OC)c5cc6c(cc5c4cc3c3ccccc3c12)c1cc2c(cc1c1c(CCC)c3ccccc3c(CCC)c61)c(OC)c(OC)c1cc3c(cc12)c1ccccc1c1c(CCC)c2ccccc2c(CCC)c31
• InChI: InChI=1S/C92H82O4/c1-11-27-59-51-33-17-19-35-53(51)61(29-13-3)85-75-47-79-71(43-67(75)57-39-23-25-41-65(57)83(59)85)73-45-69-70-46-74-72-44-68-58-40-24-26-42-66(58)84-60(28-12-2)52-34-18-20-36-54(52)62(30-14-4)86(84)76(68)48-80(72)90(94-8)92(96-10)82(74)50-78(70)88-64(32-16-6)56-38-22-21-37-55(56)63(31-15-5)87(88)77(69)49-81(73)91(95-9)89(79)93-7/h17-26,33-50H,11-16,27-32H2,1-10H3
• InChIKey: HVMKNCZWLXEHGV-UHFFFAOYSA-N
• XLogP: 25.89
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1251.66
LogP ≤ 5	25.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 27,28,45,46-tetramethoxy-15,22,33,40,51,58-hexapropylheptadecacyclo[40.28.0.02,31.04,29.05,26.07,24.08,13.014,23.016,21.032,41.034,39.044,69.047,68.049,66.050,59.052,57.060,65]heptaconta-1(70),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68-pentatriacontaene?

The IUPAC name of 27,28,45,46-tetramethoxy-15,22,33,40,51,58-hexapropylheptadecacyclo[40.28.0.02,31.04,29.05,26.07,24.08,13.014,23.016,21.032,41.034,39.044,69.047,68.049,66.050,59.052,57.060,65]heptaconta-1(70),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68-pentatriacontaene (CID 164675262) is 27,28,45,46-tetramethoxy-15,22,33,40,51,58-hexapropylheptadecacyclo[40.28.0.02,31.04,29.05,26.07,24.08,13.014,23.016,21.032,41.034,39.044,69.047,68.049,66.050,59.052,57.060,65]heptaconta-1(70),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68-pentatriacontaene.

What is the SMILES notation for 27,28,45,46-tetramethoxy-15,22,33,40,51,58-hexapropylheptadecacyclo[40.28.0.02,31.04,29.05,26.07,24.08,13.014,23.016,21.032,41.034,39.044,69.047,68.049,66.050,59.052,57.060,65]heptaconta-1(70),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68-pentatriacontaene?

The canonical SMILES for 27,28,45,46-tetramethoxy-15,22,33,40,51,58-hexapropylheptadecacyclo[40.28.0.02,31.04,29.05,26.07,24.08,13.014,23.016,21.032,41.034,39.044,69.047,68.049,66.050,59.052,57.060,65]heptaconta-1(70),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68-pentatriacontaene is CCCc1c2ccccc2c(CCC)c2c3cc4c(OC)c(OC)c5cc6c(cc5c4cc3c3ccccc3c12)c1cc2c(cc1c1c(CCC)c3ccccc3c(CCC)c61)c(OC)c(OC)c1cc3c(cc12)c1ccccc1c1c(CCC)c2ccccc2c(CCC)c31.

What is the InChIKey of 27,28,45,46-tetramethoxy-15,22,33,40,51,58-hexapropylheptadecacyclo[40.28.0.02,31.04,29.05,26.07,24.08,13.014,23.016,21.032,41.034,39.044,69.047,68.049,66.050,59.052,57.060,65]heptaconta-1(70),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68-pentatriacontaene?

The InChIKey is HVMKNCZWLXEHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H82O4/c1-11-27-59-51-33-17-19-35-53(51)61(29-13-3)85-75-47-79-71(43-67(75)57-39-23-25-41-65(57)83(59)85)73-45-69-70-46-74-72-44-68-58-40-24-26-42-66(58)84-60(28-12-2)52-34-18-20-36-54(52)62(30-14-4)86(84)76(68)48-80(72)90(94-8)92(96-10)82(74)50-78(70)88-64(32-16-6)56-38-22-21-37-55(56)63(31-15-5)87(88)77(69)49-81(73)91(95-9)89(79)93-7/h17-26,33-50H,11-16,27-32H2,1-10H3.

What are the key properties of 27,28,45,46-tetramethoxy-15,22,33,40,51,58-hexapropylheptadecacyclo[40.28.0.02,31.04,29.05,26.07,24.08,13.014,23.016,21.032,41.034,39.044,69.047,68.049,66.050,59.052,57.060,65]heptaconta-1(70),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68-pentatriacontaene?

27,28,45,46-tetramethoxy-15,22,33,40,51,58-hexapropylheptadecacyclo[40.28.0.02,31.04,29.05,26.07,24.08,13.014,23.016,21.032,41.034,39.044,69.047,68.049,66.050,59.052,57.060,65]heptaconta-1(70),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68-pentatriacontaene has a molecular weight of 1251.66 g/mol, XLogP of 25.89, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 27,28,45,46-tetramethoxy-15,22,33,40,51,58-hexapropylheptadecacyclo[40.28.0.02,31.04,29.05,26.07,24.08,13.014,23.016,21.032,41.034,39.044,69.047,68.049,66.050,59.052,57.060,65]heptaconta-1(70),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68-pentatriacontaene is sourced from PubChem (CID 164675262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).