hexamethyl (1R,14S,21R,34S,41R,54S)-16,19,36,39,56,59-hexamethoxyhexadecacyclo[52.6.2.22,5.26,9.210,13.214,21.222,25.226,29.230,33.234,41.242,45.246,49.250,53.015,20.035,40.055,60]tetraoctaconta-2(84),3,5(83),6,8,10(80),11,13(79),15,17,19,22(76),23,25(75),26,28,30,32,35,37,39,42,44,46,48,50,52,55,57,59,61,63,65,67,69,71,73,77,81-nonatriacontaene-7,8,27,28,47,48-hexacarboxylate

C102H84O18 — CID 134958209

About hexamethyl (1R,14S,21R,34S,41R,54S)-16,19,36,39,56,59-hexamethoxyhexadecacyclo[52.6.2.22,5.26,9.210,13.214,21.222,25.226,29.230,33.234,41.242,45.246,49.250,53.015,20.035,40.055,60]tetraoctaconta-2(84),3,5(83),6,8,10(80),11,13(79),15,17,19,22(76),23,25(75),26,28,30,32,35,37,39,42,44,46,48,50,52,55,57,59,61,63,65,67,69,71,73,77,81-nonatriacontaene-7,8,27,28,47,48-hexacarboxylate

hexamethyl (1R,14S,21R,34S,41R,54S)-16,19,36,39,56,59-hexamethoxyhexadecacyclo[52.6.2.22,5.26,9.210,13.214,21.222,25.226,29.230,33.234,41.242,45.246,49.250,53.015,20.035,40.055,60]tetraoctaconta-2(84),3,5(83),6,8,10(80),11,13(79),15,17,19,22(76),23,25(75),26,28,30,32,35,37,39,42,44,46,48,50,52,55,57,59,61,63,65,67,69,71,73,77,81-nonatriacontaene-7,8,27,28,47,48-hexacarboxylate (PubChem CID 134958209) has the molecular formula C102H84O18 and a molecular weight of 1597.78 g/mol. Its IUPAC name is hexamethyl (1R,14S,21R,34S,41R,54S)-16,19,36,39,56,59-hexamethoxyhexadecacyclo[52.6.2.22,5.26,9.210,13.214,21.222,25.226,29.230,33.234,41.242,45.246,49.250,53.015,20.035,40.055,60]tetraoctaconta-2(84),3,5(83),6,8,10(80),11,13(79),15,17,19,22(76),23,25(75),26,28,30,32,35,37,39,42,44,46,48,50,52,55,57,59,61,63,65,67,69,71,73,77,81-nonatriacontaene-7,8,27,28,47,48-hexacarboxylate.

Molecular Properties

• Compound Name: hexamethyl (1R,14S,21R,34S,41R,54S)-16,19,36,39,56,59-hexamethoxyhexadecacyclo[52.6.2.22,5.26,9.210,13.214,21.222,25.226,29.230,33.234,41.242,45.246,49.250,53.015,20.035,40.055,60]tetraoctaconta-2(84),3,5(83),6,8,10(80),11,13(79),15,17,19,22(76),23,25(75),26,28,30,32,35,37,39,42,44,46,48,50,52,55,57,59,61,63,65,67,69,71,73,77,81-nonatriacontaene-7,8,27,28,47,48-hexacarboxylate
• PubChem CID: 134958209
• Molecular Formula: C102H84O18
• Molecular Weight: 1597.78 g/mol
• Exact Mass: 1596.57
• IUPAC Name: hexamethyl (1R,14S,21R,34S,41R,54S)-16,19,36,39,56,59-hexamethoxyhexadecacyclo[52.6.2.22,5.26,9.210,13.214,21.222,25.226,29.230,33.234,41.242,45.246,49.250,53.015,20.035,40.055,60]tetraoctaconta-2(84),3,5(83),6,8,10(80),11,13(79),15,17,19,22(76),23,25(75),26,28,30,32,35,37,39,42,44,46,48,50,52,55,57,59,61,63,65,67,69,71,73,77,81-nonatriacontaene-7,8,27,28,47,48-hexacarboxylate
• SMILES: COC(=O)c1c2ccc(c1C(=O)OC)-c1ccc(cc1)[C@@H]1C=C[C@H](c3ccc(cc3)-c3ccc(c(C(=O)OC)c3C(=O)OC)-c3ccc(cc3)[C@@H]3C=C[C@H](c4ccc(cc4)-c4ccc(c(C(=O)OC)c4C(=O)OC)-c4ccc(cc4)[C@@H]4C=C[C@H](c5ccc-2cc5)c2c(OC)ccc(OC)c24)c2c(OC)ccc(OC)c23)c2c(OC)ccc(OC)c21
• InChI: InChI=1S/C102H84O18/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/h13-54,67-72H,1-12H3/t67-,68+,69+,70-,71-,72+
• InChIKey: RRQJHKQRGMKRJD-NSPPPANYSA-N
• XLogP: 20.27
• 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	1597.78
LogP ≤ 5	20.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexamethyl (1R,14S,21R,34S,41R,54S)-16,19,36,39,56,59-hexamethoxyhexadecacyclo[52.6.2.22,5.26,9.210,13.214,21.222,25.226,29.230,33.234,41.242,45.246,49.250,53.015,20.035,40.055,60]tetraoctaconta-2(84),3,5(83),6,8,10(80),11,13(79),15,17,19,22(76),23,25(75),26,28,30,32,35,37,39,42,44,46,48,50,52,55,57,59,61,63,65,67,69,71,73,77,81-nonatriacontaene-7,8,27,28,47,48-hexacarboxylate?

The IUPAC name of hexamethyl (1R,14S,21R,34S,41R,54S)-16,19,36,39,56,59-hexamethoxyhexadecacyclo[52.6.2.22,5.26,9.210,13.214,21.222,25.226,29.230,33.234,41.242,45.246,49.250,53.015,20.035,40.055,60]tetraoctaconta-2(84),3,5(83),6,8,10(80),11,13(79),15,17,19,22(76),23,25(75),26,28,30,32,35,37,39,42,44,46,48,50,52,55,57,59,61,63,65,67,69,71,73,77,81-nonatriacontaene-7,8,27,28,47,48-hexacarboxylate (CID 134958209) is hexamethyl (1R,14S,21R,34S,41R,54S)-16,19,36,39,56,59-hexamethoxyhexadecacyclo[52.6.2.22,5.26,9.210,13.214,21.222,25.226,29.230,33.234,41.242,45.246,49.250,53.015,20.035,40.055,60]tetraoctaconta-2(84),3,5(83),6,8,10(80),11,13(79),15,17,19,22(76),23,25(75),26,28,30,32,35,37,39,42,44,46,48,50,52,55,57,59,61,63,65,67,69,71,73,77,81-nonatriacontaene-7,8,27,28,47,48-hexacarboxylate.

What is the SMILES notation for hexamethyl (1R,14S,21R,34S,41R,54S)-16,19,36,39,56,59-hexamethoxyhexadecacyclo[52.6.2.22,5.26,9.210,13.214,21.222,25.226,29.230,33.234,41.242,45.246,49.250,53.015,20.035,40.055,60]tetraoctaconta-2(84),3,5(83),6,8,10(80),11,13(79),15,17,19,22(76),23,25(75),26,28,30,32,35,37,39,42,44,46,48,50,52,55,57,59,61,63,65,67,69,71,73,77,81-nonatriacontaene-7,8,27,28,47,48-hexacarboxylate?

The canonical SMILES for hexamethyl (1R,14S,21R,34S,41R,54S)-16,19,36,39,56,59-hexamethoxyhexadecacyclo[52.6.2.22,5.26,9.210,13.214,21.222,25.226,29.230,33.234,41.242,45.246,49.250,53.015,20.035,40.055,60]tetraoctaconta-2(84),3,5(83),6,8,10(80),11,13(79),15,17,19,22(76),23,25(75),26,28,30,32,35,37,39,42,44,46,48,50,52,55,57,59,61,63,65,67,69,71,73,77,81-nonatriacontaene-7,8,27,28,47,48-hexacarboxylate is COC(=O)c1c2ccc(c1C(=O)OC)-c1ccc(cc1)[C@@H]1C=C[C@H](c3ccc(cc3)-c3ccc(c(C(=O)OC)c3C(=O)OC)-c3ccc(cc3)[C@@H]3C=C[C@H](c4ccc(cc4)-c4ccc(c(C(=O)OC)c4C(=O)OC)-c4ccc(cc4)[C@@H]4C=C[C@H](c5ccc-2cc5)c2c(OC)ccc(OC)c24)c2c(OC)ccc(OC)c23)c2c(OC)ccc(OC)c21.

What is the InChIKey of hexamethyl (1R,14S,21R,34S,41R,54S)-16,19,36,39,56,59-hexamethoxyhexadecacyclo[52.6.2.22,5.26,9.210,13.214,21.222,25.226,29.230,33.234,41.242,45.246,49.250,53.015,20.035,40.055,60]tetraoctaconta-2(84),3,5(83),6,8,10(80),11,13(79),15,17,19,22(76),23,25(75),26,28,30,32,35,37,39,42,44,46,48,50,52,55,57,59,61,63,65,67,69,71,73,77,81-nonatriacontaene-7,8,27,28,47,48-hexacarboxylate?

The InChIKey is RRQJHKQRGMKRJD-NSPPPANYSA-N. The full InChI is InChI=1S/C102H84O18/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/h13-54,67-72H,1-12H3/t67-,68+,69+,70-,71-,72+.

What are the key properties of hexamethyl (1R,14S,21R,34S,41R,54S)-16,19,36,39,56,59-hexamethoxyhexadecacyclo[52.6.2.22,5.26,9.210,13.214,21.222,25.226,29.230,33.234,41.242,45.246,49.250,53.015,20.035,40.055,60]tetraoctaconta-2(84),3,5(83),6,8,10(80),11,13(79),15,17,19,22(76),23,25(75),26,28,30,32,35,37,39,42,44,46,48,50,52,55,57,59,61,63,65,67,69,71,73,77,81-nonatriacontaene-7,8,27,28,47,48-hexacarboxylate?

hexamethyl (1R,14S,21R,34S,41R,54S)-16,19,36,39,56,59-hexamethoxyhexadecacyclo[52.6.2.22,5.26,9.210,13.214,21.222,25.226,29.230,33.234,41.242,45.246,49.250,53.015,20.035,40.055,60]tetraoctaconta-2(84),3,5(83),6,8,10(80),11,13(79),15,17,19,22(76),23,25(75),26,28,30,32,35,37,39,42,44,46,48,50,52,55,57,59,61,63,65,67,69,71,73,77,81-nonatriacontaene-7,8,27,28,47,48-hexacarboxylate has a molecular weight of 1597.78 g/mol, XLogP of 20.27, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for hexamethyl (1R,14S,21R,34S,41R,54S)-16,19,36,39,56,59-hexamethoxyhexadecacyclo[52.6.2.22,5.26,9.210,13.214,21.222,25.226,29.230,33.234,41.242,45.246,49.250,53.015,20.035,40.055,60]tetraoctaconta-2(84),3,5(83),6,8,10(80),11,13(79),15,17,19,22(76),23,25(75),26,28,30,32,35,37,39,42,44,46,48,50,52,55,57,59,61,63,65,67,69,71,73,77,81-nonatriacontaene-7,8,27,28,47,48-hexacarboxylate is sourced from PubChem (CID 134958209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).