hexamethyl 4,7,24,27,44,47-hexamethoxyhexadecacyclo[56.2.2.22,9.210,13.214,17.218,21.222,29.230,33.234,37.238,41.242,49.250,53.254,57.03,8.023,28.043,48]tetraoctaconta-1(61),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(70),39,41(69),42,44,46,48,50(66),51,53(65),54,56,58(62),59,63,67,71,73,75,77,79,81,83-dotetracontaene-15,16,35,36,55,56-hexacarboxylate

C102H78O18 — CID 134958210

About hexamethyl 4,7,24,27,44,47-hexamethoxyhexadecacyclo[56.2.2.22,9.210,13.214,17.218,21.222,29.230,33.234,37.238,41.242,49.250,53.254,57.03,8.023,28.043,48]tetraoctaconta-1(61),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(70),39,41(69),42,44,46,48,50(66),51,53(65),54,56,58(62),59,63,67,71,73,75,77,79,81,83-dotetracontaene-15,16,35,36,55,56-hexacarboxylate

hexamethyl 4,7,24,27,44,47-hexamethoxyhexadecacyclo[56.2.2.22,9.210,13.214,17.218,21.222,29.230,33.234,37.238,41.242,49.250,53.254,57.03,8.023,28.043,48]tetraoctaconta-1(61),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(70),39,41(69),42,44,46,48,50(66),51,53(65),54,56,58(62),59,63,67,71,73,75,77,79,81,83-dotetracontaene-15,16,35,36,55,56-hexacarboxylate (PubChem CID 134958210) has the molecular formula C102H78O18 and a molecular weight of 1591.73 g/mol. Its IUPAC name is hexamethyl 4,7,24,27,44,47-hexamethoxyhexadecacyclo[56.2.2.22,9.210,13.214,17.218,21.222,29.230,33.234,37.238,41.242,49.250,53.254,57.03,8.023,28.043,48]tetraoctaconta-1(61),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(70),39,41(69),42,44,46,48,50(66),51,53(65),54,56,58(62),59,63,67,71,73,75,77,79,81,83-dotetracontaene-15,16,35,36,55,56-hexacarboxylate.

Molecular Properties

• Compound Name: hexamethyl 4,7,24,27,44,47-hexamethoxyhexadecacyclo[56.2.2.22,9.210,13.214,17.218,21.222,29.230,33.234,37.238,41.242,49.250,53.254,57.03,8.023,28.043,48]tetraoctaconta-1(61),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(70),39,41(69),42,44,46,48,50(66),51,53(65),54,56,58(62),59,63,67,71,73,75,77,79,81,83-dotetracontaene-15,16,35,36,55,56-hexacarboxylate
• PubChem CID: 134958210
• Molecular Formula: C102H78O18
• Molecular Weight: 1591.73 g/mol
• Exact Mass: 1590.52
• IUPAC Name: hexamethyl 4,7,24,27,44,47-hexamethoxyhexadecacyclo[56.2.2.22,9.210,13.214,17.218,21.222,29.230,33.234,37.238,41.242,49.250,53.254,57.03,8.023,28.043,48]tetraoctaconta-1(61),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(70),39,41(69),42,44,46,48,50(66),51,53(65),54,56,58(62),59,63,67,71,73,75,77,79,81,83-dotetracontaene-15,16,35,36,55,56-hexacarboxylate
• SMILES: COC(=O)c1c2ccc(c1C(=O)OC)-c1ccc(cc1)-c1ccc(c3c(OC)ccc(OC)c13)-c1ccc(cc1)-c1ccc(c(C(=O)OC)c1C(=O)OC)-c1ccc(cc1)-c1ccc(c3c(OC)ccc(OC)c13)-c1ccc(cc1)-c1ccc(c(C(=O)OC)c1C(=O)OC)-c1ccc(cc1)-c1ccc(c3c(OC)ccc(OC)c13)-c1ccc-2cc1
• InChI: InChI=1S/C102H78O18/c1-109-79-49-50-80(110-2)86-68-38-37-67(85(79)86)55-13-25-61(26-14-55)73-43-44-75(93(99(105)117-9)91(73)97(103)115-7)63-29-17-57(18-30-63)69-39-40-71(89-83(113-5)52-51-81(111-3)87(69)89)59-21-33-65(34-22-59)77-47-48-78(96(102(108)120-12)95(77)101(107)119-11)66-35-23-60(24-36-66)72-42-41-70(88-82(112-4)53-54-84(114-6)90(72)88)58-19-31-64(32-20-58)76-46-45-74(62-27-15-56(68)16-28-62)92(98(104)116-8)94(76)100(106)118-10/h13-54H,1-12H3/b67-55-,68-56-,69-57-,70-58-,71-59-,72-60-,73-61-,74-62-,75-63-,76-64-,77-65-,78-66-
• InChIKey: ISFGANTXHIAUKW-OLRAWHGSSA-N
• XLogP: 22.23
• TPSA: 213.18 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1591.73
LogP ≤ 5	22.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexamethyl 4,7,24,27,44,47-hexamethoxyhexadecacyclo[56.2.2.22,9.210,13.214,17.218,21.222,29.230,33.234,37.238,41.242,49.250,53.254,57.03,8.023,28.043,48]tetraoctaconta-1(61),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(70),39,41(69),42,44,46,48,50(66),51,53(65),54,56,58(62),59,63,67,71,73,75,77,79,81,83-dotetracontaene-15,16,35,36,55,56-hexacarboxylate?

The IUPAC name of hexamethyl 4,7,24,27,44,47-hexamethoxyhexadecacyclo[56.2.2.22,9.210,13.214,17.218,21.222,29.230,33.234,37.238,41.242,49.250,53.254,57.03,8.023,28.043,48]tetraoctaconta-1(61),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(70),39,41(69),42,44,46,48,50(66),51,53(65),54,56,58(62),59,63,67,71,73,75,77,79,81,83-dotetracontaene-15,16,35,36,55,56-hexacarboxylate (CID 134958210) is hexamethyl 4,7,24,27,44,47-hexamethoxyhexadecacyclo[56.2.2.22,9.210,13.214,17.218,21.222,29.230,33.234,37.238,41.242,49.250,53.254,57.03,8.023,28.043,48]tetraoctaconta-1(61),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(70),39,41(69),42,44,46,48,50(66),51,53(65),54,56,58(62),59,63,67,71,73,75,77,79,81,83-dotetracontaene-15,16,35,36,55,56-hexacarboxylate.

What is the SMILES notation for hexamethyl 4,7,24,27,44,47-hexamethoxyhexadecacyclo[56.2.2.22,9.210,13.214,17.218,21.222,29.230,33.234,37.238,41.242,49.250,53.254,57.03,8.023,28.043,48]tetraoctaconta-1(61),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(70),39,41(69),42,44,46,48,50(66),51,53(65),54,56,58(62),59,63,67,71,73,75,77,79,81,83-dotetracontaene-15,16,35,36,55,56-hexacarboxylate?

The canonical SMILES for hexamethyl 4,7,24,27,44,47-hexamethoxyhexadecacyclo[56.2.2.22,9.210,13.214,17.218,21.222,29.230,33.234,37.238,41.242,49.250,53.254,57.03,8.023,28.043,48]tetraoctaconta-1(61),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(70),39,41(69),42,44,46,48,50(66),51,53(65),54,56,58(62),59,63,67,71,73,75,77,79,81,83-dotetracontaene-15,16,35,36,55,56-hexacarboxylate is COC(=O)c1c2ccc(c1C(=O)OC)-c1ccc(cc1)-c1ccc(c3c(OC)ccc(OC)c13)-c1ccc(cc1)-c1ccc(c(C(=O)OC)c1C(=O)OC)-c1ccc(cc1)-c1ccc(c3c(OC)ccc(OC)c13)-c1ccc(cc1)-c1ccc(c(C(=O)OC)c1C(=O)OC)-c1ccc(cc1)-c1ccc(c3c(OC)ccc(OC)c13)-c1ccc-2cc1.

What is the InChIKey of hexamethyl 4,7,24,27,44,47-hexamethoxyhexadecacyclo[56.2.2.22,9.210,13.214,17.218,21.222,29.230,33.234,37.238,41.242,49.250,53.254,57.03,8.023,28.043,48]tetraoctaconta-1(61),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(70),39,41(69),42,44,46,48,50(66),51,53(65),54,56,58(62),59,63,67,71,73,75,77,79,81,83-dotetracontaene-15,16,35,36,55,56-hexacarboxylate?

The InChIKey is ISFGANTXHIAUKW-OLRAWHGSSA-N. The full InChI is InChI=1S/C102H78O18/c1-109-79-49-50-80(110-2)86-68-38-37-67(85(79)86)55-13-25-61(26-14-55)73-43-44-75(93(99(105)117-9)91(73)97(103)115-7)63-29-17-57(18-30-63)69-39-40-71(89-83(113-5)52-51-81(111-3)87(69)89)59-21-33-65(34-22-59)77-47-48-78(96(102(108)120-12)95(77)101(107)119-11)66-35-23-60(24-36-66)72-42-41-70(88-82(112-4)53-54-84(114-6)90(72)88)58-19-31-64(32-20-58)76-46-45-74(62-27-15-56(68)16-28-62)92(98(104)116-8)94(76)100(106)118-10/h13-54H,1-12H3/b67-55-,68-56-,69-57-,70-58-,71-59-,72-60-,73-61-,74-62-,75-63-,76-64-,77-65-,78-66-.

What are the key properties of hexamethyl 4,7,24,27,44,47-hexamethoxyhexadecacyclo[56.2.2.22,9.210,13.214,17.218,21.222,29.230,33.234,37.238,41.242,49.250,53.254,57.03,8.023,28.043,48]tetraoctaconta-1(61),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(70),39,41(69),42,44,46,48,50(66),51,53(65),54,56,58(62),59,63,67,71,73,75,77,79,81,83-dotetracontaene-15,16,35,36,55,56-hexacarboxylate?

hexamethyl 4,7,24,27,44,47-hexamethoxyhexadecacyclo[56.2.2.22,9.210,13.214,17.218,21.222,29.230,33.234,37.238,41.242,49.250,53.254,57.03,8.023,28.043,48]tetraoctaconta-1(61),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(70),39,41(69),42,44,46,48,50(66),51,53(65),54,56,58(62),59,63,67,71,73,75,77,79,81,83-dotetracontaene-15,16,35,36,55,56-hexacarboxylate has a molecular weight of 1591.73 g/mol, XLogP of 22.23, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for hexamethyl 4,7,24,27,44,47-hexamethoxyhexadecacyclo[56.2.2.22,9.210,13.214,17.218,21.222,29.230,33.234,37.238,41.242,49.250,53.254,57.03,8.023,28.043,48]tetraoctaconta-1(61),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(70),39,41(69),42,44,46,48,50(66),51,53(65),54,56,58(62),59,63,67,71,73,75,77,79,81,83-dotetracontaene-15,16,35,36,55,56-hexacarboxylate is sourced from PubChem (CID 134958210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).