trimethyl (2S,9R,10R,13R,16S,18R,19S,22S,27R,28S,29R,32S,35R,37R,38R,41S,46R,51R,54R,57R,59S,60R,63R,67R)-67-hydroxy-5,10,13,16,19,22,29,32,35,38,41,46,51,54,57,60,63,70-octadecamethyl-66-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.09,22.010,19.013,18.028,41.029,38.032,37.044,69.046,67.047,64.050,63.051,60.054,59]heptaconta-1(70),4(25),5,23,42,44(69),47,49,64-nonaene-16,35,57-tricarboxylate

C90H122O12 — CID 163067695

About trimethyl (2S,9R,10R,13R,16S,18R,19S,22S,27R,28S,29R,32S,35R,37R,38R,41S,46R,51R,54R,57R,59S,60R,63R,67R)-67-hydroxy-5,10,13,16,19,22,29,32,35,38,41,46,51,54,57,60,63,70-octadecamethyl-66-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.09,22.010,19.013,18.028,41.029,38.032,37.044,69.046,67.047,64.050,63.051,60.054,59]heptaconta-1(70),4(25),5,23,42,44(69),47,49,64-nonaene-16,35,57-tricarboxylate

trimethyl (2S,9R,10R,13R,16S,18R,19S,22S,27R,28S,29R,32S,35R,37R,38R,41S,46R,51R,54R,57R,59S,60R,63R,67R)-67-hydroxy-5,10,13,16,19,22,29,32,35,38,41,46,51,54,57,60,63,70-octadecamethyl-66-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.09,22.010,19.013,18.028,41.029,38.032,37.044,69.046,67.047,64.050,63.051,60.054,59]heptaconta-1(70),4(25),5,23,42,44(69),47,49,64-nonaene-16,35,57-tricarboxylate (PubChem CID 163067695) has the molecular formula C90H122O12 and a molecular weight of 1395.95 g/mol. Its IUPAC name is trimethyl (2S,9R,10R,13R,16S,18R,19S,22S,27R,28S,29R,32S,35R,37R,38R,41S,46R,51R,54R,57R,59S,60R,63R,67R)-67-hydroxy-5,10,13,16,19,22,29,32,35,38,41,46,51,54,57,60,63,70-octadecamethyl-66-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.09,22.010,19.013,18.028,41.029,38.032,37.044,69.046,67.047,64.050,63.051,60.054,59]heptaconta-1(70),4(25),5,23,42,44(69),47,49,64-nonaene-16,35,57-tricarboxylate.

Molecular Properties

• Compound Name: trimethyl (2S,9R,10R,13R,16S,18R,19S,22S,27R,28S,29R,32S,35R,37R,38R,41S,46R,51R,54R,57R,59S,60R,63R,67R)-67-hydroxy-5,10,13,16,19,22,29,32,35,38,41,46,51,54,57,60,63,70-octadecamethyl-66-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.09,22.010,19.013,18.028,41.029,38.032,37.044,69.046,67.047,64.050,63.051,60.054,59]heptaconta-1(70),4(25),5,23,42,44(69),47,49,64-nonaene-16,35,57-tricarboxylate
• PubChem CID: 163067695
• Molecular Formula: C90H122O12
• Molecular Weight: 1395.95 g/mol
• Exact Mass: 1394.89
• IUPAC Name: trimethyl (2S,9R,10R,13R,16S,18R,19S,22S,27R,28S,29R,32S,35R,37R,38R,41S,46R,51R,54R,57R,59S,60R,63R,67R)-67-hydroxy-5,10,13,16,19,22,29,32,35,38,41,46,51,54,57,60,63,70-octadecamethyl-66-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.09,22.010,19.013,18.028,41.029,38.032,37.044,69.046,67.047,64.050,63.051,60.054,59]heptaconta-1(70),4(25),5,23,42,44(69),47,49,64-nonaene-16,35,57-tricarboxylate
• SMILES: COC(=O)[C@@]1(C)CC[C@@]2(C)CC[C@]3(C)[C@H]4CCc5c(cc6c(c5C)O[C@H]5c7c(cc8c(c7C)O[C@@]7(O)C(=O)C=C9C(=CC=C%10[C@@]9(C)CC[C@]9(C)[C@H]%11C[C@](C)(C(=O)OC)CC[C@@]%11(C)CC[C@@]%109C)[C@@]7(C)O8)[C@@]7(C)CC[C@]8(C)[C@@H]9C[C@](C)(C(=O)OC)CC[C@]9(C)CC[C@]8(C)[C@@H]7[C@H]5O6)[C@@]4(C)CC[C@@]3(C)[C@@H]2C1
• InChI: InChI=1S/C90H122O12/c1-50-52-22-24-59-80(9,35-41-85(14)61-47-77(6,71(92)96-19)29-26-74(61,3)32-38-83(59,85)12)54(52)44-57-66(50)100-68-65-51(2)67-58(45-56(65)82(11)37-43-87(16)63-49-79(8,73(94)98-21)31-28-76(63,5)34-40-88(87,17)70(82)69(68)99-57)101-89(18)53-23-25-60-81(10,55(53)46-64(91)90(89,95)102-67)36-42-86(15)62-48-78(7,72(93)97-20)30-27-75(62,4)33-39-84(60,86)13/h23,25,44-46,59,61-63,68-70,95H,22,24,26-43,47-49H2,1-21H3/t59-,61+,62-,63+,68-,69-,70+,74-,75-,76+,77-,78+,79+,80+,81-,82+,83+,84-,85-,86+,87+,88+,89+,90-/m0/s1
• InChIKey: NIBOCNNJGZLFIB-BBXLXJDYSA-N
• XLogP: 19.25
• TPSA: 153.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1395.95
LogP ≤ 5	19.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trimethyl (2S,9R,10R,13R,16S,18R,19S,22S,27R,28S,29R,32S,35R,37R,38R,41S,46R,51R,54R,57R,59S,60R,63R,67R)-67-hydroxy-5,10,13,16,19,22,29,32,35,38,41,46,51,54,57,60,63,70-octadecamethyl-66-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.09,22.010,19.013,18.028,41.029,38.032,37.044,69.046,67.047,64.050,63.051,60.054,59]heptaconta-1(70),4(25),5,23,42,44(69),47,49,64-nonaene-16,35,57-tricarboxylate?

The IUPAC name of trimethyl (2S,9R,10R,13R,16S,18R,19S,22S,27R,28S,29R,32S,35R,37R,38R,41S,46R,51R,54R,57R,59S,60R,63R,67R)-67-hydroxy-5,10,13,16,19,22,29,32,35,38,41,46,51,54,57,60,63,70-octadecamethyl-66-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.09,22.010,19.013,18.028,41.029,38.032,37.044,69.046,67.047,64.050,63.051,60.054,59]heptaconta-1(70),4(25),5,23,42,44(69),47,49,64-nonaene-16,35,57-tricarboxylate (CID 163067695) is trimethyl (2S,9R,10R,13R,16S,18R,19S,22S,27R,28S,29R,32S,35R,37R,38R,41S,46R,51R,54R,57R,59S,60R,63R,67R)-67-hydroxy-5,10,13,16,19,22,29,32,35,38,41,46,51,54,57,60,63,70-octadecamethyl-66-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.09,22.010,19.013,18.028,41.029,38.032,37.044,69.046,67.047,64.050,63.051,60.054,59]heptaconta-1(70),4(25),5,23,42,44(69),47,49,64-nonaene-16,35,57-tricarboxylate.

What is the SMILES notation for trimethyl (2S,9R,10R,13R,16S,18R,19S,22S,27R,28S,29R,32S,35R,37R,38R,41S,46R,51R,54R,57R,59S,60R,63R,67R)-67-hydroxy-5,10,13,16,19,22,29,32,35,38,41,46,51,54,57,60,63,70-octadecamethyl-66-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.09,22.010,19.013,18.028,41.029,38.032,37.044,69.046,67.047,64.050,63.051,60.054,59]heptaconta-1(70),4(25),5,23,42,44(69),47,49,64-nonaene-16,35,57-tricarboxylate?

The canonical SMILES for trimethyl (2S,9R,10R,13R,16S,18R,19S,22S,27R,28S,29R,32S,35R,37R,38R,41S,46R,51R,54R,57R,59S,60R,63R,67R)-67-hydroxy-5,10,13,16,19,22,29,32,35,38,41,46,51,54,57,60,63,70-octadecamethyl-66-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.09,22.010,19.013,18.028,41.029,38.032,37.044,69.046,67.047,64.050,63.051,60.054,59]heptaconta-1(70),4(25),5,23,42,44(69),47,49,64-nonaene-16,35,57-tricarboxylate is COC(=O)[C@@]1(C)CC[C@@]2(C)CC[C@]3(C)[C@H]4CCc5c(cc6c(c5C)O[C@H]5c7c(cc8c(c7C)O[C@@]7(O)C(=O)C=C9C(=CC=C%10[C@@]9(C)CC[C@]9(C)[C@H]%11C[C@](C)(C(=O)OC)CC[C@@]%11(C)CC[C@@]%109C)[C@@]7(C)O8)[C@@]7(C)CC[C@]8(C)[C@@H]9C[C@](C)(C(=O)OC)CC[C@]9(C)CC[C@]8(C)[C@@H]7[C@H]5O6)[C@@]4(C)CC[C@@]3(C)[C@@H]2C1.

What is the InChIKey of trimethyl (2S,9R,10R,13R,16S,18R,19S,22S,27R,28S,29R,32S,35R,37R,38R,41S,46R,51R,54R,57R,59S,60R,63R,67R)-67-hydroxy-5,10,13,16,19,22,29,32,35,38,41,46,51,54,57,60,63,70-octadecamethyl-66-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.09,22.010,19.013,18.028,41.029,38.032,37.044,69.046,67.047,64.050,63.051,60.054,59]heptaconta-1(70),4(25),5,23,42,44(69),47,49,64-nonaene-16,35,57-tricarboxylate?

The InChIKey is NIBOCNNJGZLFIB-BBXLXJDYSA-N. The full InChI is InChI=1S/C90H122O12/c1-50-52-22-24-59-80(9,35-41-85(14)61-47-77(6,71(92)96-19)29-26-74(61,3)32-38-83(59,85)12)54(52)44-57-66(50)100-68-65-51(2)67-58(45-56(65)82(11)37-43-87(16)63-49-79(8,73(94)98-21)31-28-76(63,5)34-40-88(87,17)70(82)69(68)99-57)101-89(18)53-23-25-60-81(10,55(53)46-64(91)90(89,95)102-67)36-42-86(15)62-48-78(7,72(93)97-20)30-27-75(62,4)33-39-84(60,86)13/h23,25,44-46,59,61-63,68-70,95H,22,24,26-43,47-49H2,1-21H3/t59-,61+,62-,63+,68-,69-,70+,74-,75-,76+,77-,78+,79+,80+,81-,82+,83+,84-,85-,86+,87+,88+,89+,90-/m0/s1.

What are the key properties of trimethyl (2S,9R,10R,13R,16S,18R,19S,22S,27R,28S,29R,32S,35R,37R,38R,41S,46R,51R,54R,57R,59S,60R,63R,67R)-67-hydroxy-5,10,13,16,19,22,29,32,35,38,41,46,51,54,57,60,63,70-octadecamethyl-66-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.09,22.010,19.013,18.028,41.029,38.032,37.044,69.046,67.047,64.050,63.051,60.054,59]heptaconta-1(70),4(25),5,23,42,44(69),47,49,64-nonaene-16,35,57-tricarboxylate?

trimethyl (2S,9R,10R,13R,16S,18R,19S,22S,27R,28S,29R,32S,35R,37R,38R,41S,46R,51R,54R,57R,59S,60R,63R,67R)-67-hydroxy-5,10,13,16,19,22,29,32,35,38,41,46,51,54,57,60,63,70-octadecamethyl-66-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.09,22.010,19.013,18.028,41.029,38.032,37.044,69.046,67.047,64.050,63.051,60.054,59]heptaconta-1(70),4(25),5,23,42,44(69),47,49,64-nonaene-16,35,57-tricarboxylate has a molecular weight of 1395.95 g/mol, XLogP of 19.25, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl (2S,9R,10R,13R,16S,18R,19S,22S,27R,28S,29R,32S,35R,37R,38R,41S,46R,51R,54R,57R,59S,60R,63R,67R)-67-hydroxy-5,10,13,16,19,22,29,32,35,38,41,46,51,54,57,60,63,70-octadecamethyl-66-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.09,22.010,19.013,18.028,41.029,38.032,37.044,69.046,67.047,64.050,63.051,60.054,59]heptaconta-1(70),4(25),5,23,42,44(69),47,49,64-nonaene-16,35,57-tricarboxylate is sourced from PubChem (CID 163067695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).