trimethyl (2S,7R,10S,11R,12R,16R,19R,27R,29R,32S,35R,37R,38S,41R,46S,50R,53S,54R,56R,59S,62S,67S)-46-hydroxy-7,10,12,16,19,24,29,32,35,38,41,50,53,56,59,62,67,70-octadecamethyl-47-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.07,20.010,19.011,16.028,41.029,38.032,37.044,69.046,67.049,66.050,63.053,62.054,59]heptaconta-1(70),4(25),5,23,42,44(69),48,63,65-nonaene-12,35,56-tricarboxylate

C90H122O12 — CID 44566345

About trimethyl (2S,7R,10S,11R,12R,16R,19R,27R,29R,32S,35R,37R,38S,41R,46S,50R,53S,54R,56R,59S,62S,67S)-46-hydroxy-7,10,12,16,19,24,29,32,35,38,41,50,53,56,59,62,67,70-octadecamethyl-47-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.07,20.010,19.011,16.028,41.029,38.032,37.044,69.046,67.049,66.050,63.053,62.054,59]heptaconta-1(70),4(25),5,23,42,44(69),48,63,65-nonaene-12,35,56-tricarboxylate

trimethyl (2S,7R,10S,11R,12R,16R,19R,27R,29R,32S,35R,37R,38S,41R,46S,50R,53S,54R,56R,59S,62S,67S)-46-hydroxy-7,10,12,16,19,24,29,32,35,38,41,50,53,56,59,62,67,70-octadecamethyl-47-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.07,20.010,19.011,16.028,41.029,38.032,37.044,69.046,67.049,66.050,63.053,62.054,59]heptaconta-1(70),4(25),5,23,42,44(69),48,63,65-nonaene-12,35,56-tricarboxylate (PubChem CID 44566345) has the molecular formula C90H122O12 and a molecular weight of 1395.95 g/mol. Its IUPAC name is trimethyl (2S,7R,10S,11R,12R,16R,19R,27R,29R,32S,35R,37R,38S,41R,46S,50R,53S,54R,56R,59S,62S,67S)-46-hydroxy-7,10,12,16,19,24,29,32,35,38,41,50,53,56,59,62,67,70-octadecamethyl-47-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.07,20.010,19.011,16.028,41.029,38.032,37.044,69.046,67.049,66.050,63.053,62.054,59]heptaconta-1(70),4(25),5,23,42,44(69),48,63,65-nonaene-12,35,56-tricarboxylate.

Molecular Properties

• Compound Name: trimethyl (2S,7R,10S,11R,12R,16R,19R,27R,29R,32S,35R,37R,38S,41R,46S,50R,53S,54R,56R,59S,62S,67S)-46-hydroxy-7,10,12,16,19,24,29,32,35,38,41,50,53,56,59,62,67,70-octadecamethyl-47-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.07,20.010,19.011,16.028,41.029,38.032,37.044,69.046,67.049,66.050,63.053,62.054,59]heptaconta-1(70),4(25),5,23,42,44(69),48,63,65-nonaene-12,35,56-tricarboxylate
• PubChem CID: 44566345
• Molecular Formula: C90H122O12
• Molecular Weight: 1395.95 g/mol
• Exact Mass: 1394.89
• IUPAC Name: trimethyl (2S,7R,10S,11R,12R,16R,19R,27R,29R,32S,35R,37R,38S,41R,46S,50R,53S,54R,56R,59S,62S,67S)-46-hydroxy-7,10,12,16,19,24,29,32,35,38,41,50,53,56,59,62,67,70-octadecamethyl-47-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.07,20.010,19.011,16.028,41.029,38.032,37.044,69.046,67.049,66.050,63.053,62.054,59]heptaconta-1(70),4(25),5,23,42,44(69),48,63,65-nonaene-12,35,56-tricarboxylate
• SMILES: COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)[C@@]6(O)Oc7cc8c(c(C)c7O[C@@]56C)[C@@H]5Oc6cc7c(c(C)c6OC5C5[C@@]8(C)CC[C@@]6(C)[C@@H]8C[C@](C)(C(=O)OC)CC[C@]8(C)CC[C@]56C)CCC5[C@@]7(C)CC[C@@]6(C)[C@H]7[C@](C)(CCC[C@@]7(C)C(=O)OC)CC[C@]56C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
• InChI: InChI=1S/C90H122O12/c1-50-52-23-25-59-79(8,37-44-88(17)70-76(5,35-40-84(59,88)13)27-22-28-82(70,11)73(94)98-21)54(52)45-57-65(50)100-68-67(99-57)64-51(2)66-58(46-56(64)81(10)38-43-86(15)62-49-78(7,72(93)97-20)32-30-75(62,4)34-41-87(86,16)69(68)81)101-90(95)63(91)47-55-53(89(90,18)102-66)24-26-60-80(55,9)36-42-85(14)61-48-77(6,71(92)96-19)31-29-74(61,3)33-39-83(60,85)12/h24,26,45-47,59,61-62,67-70,95H,22-23,25,27-44,48-49H2,1-21H3/t59?,61-,62-,67+,68?,69?,70+,74-,75-,76-,77-,78-,79+,80+,81+,82-,83-,84-,85+,86+,87-,88+,89+,90-/m1/s1
• InChIKey: VFKOSISZXZVZSP-BISCBQAUSA-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,7R,10S,11R,12R,16R,19R,27R,29R,32S,35R,37R,38S,41R,46S,50R,53S,54R,56R,59S,62S,67S)-46-hydroxy-7,10,12,16,19,24,29,32,35,38,41,50,53,56,59,62,67,70-octadecamethyl-47-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.07,20.010,19.011,16.028,41.029,38.032,37.044,69.046,67.049,66.050,63.053,62.054,59]heptaconta-1(70),4(25),5,23,42,44(69),48,63,65-nonaene-12,35,56-tricarboxylate?

The IUPAC name of trimethyl (2S,7R,10S,11R,12R,16R,19R,27R,29R,32S,35R,37R,38S,41R,46S,50R,53S,54R,56R,59S,62S,67S)-46-hydroxy-7,10,12,16,19,24,29,32,35,38,41,50,53,56,59,62,67,70-octadecamethyl-47-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.07,20.010,19.011,16.028,41.029,38.032,37.044,69.046,67.049,66.050,63.053,62.054,59]heptaconta-1(70),4(25),5,23,42,44(69),48,63,65-nonaene-12,35,56-tricarboxylate (CID 44566345) is trimethyl (2S,7R,10S,11R,12R,16R,19R,27R,29R,32S,35R,37R,38S,41R,46S,50R,53S,54R,56R,59S,62S,67S)-46-hydroxy-7,10,12,16,19,24,29,32,35,38,41,50,53,56,59,62,67,70-octadecamethyl-47-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.07,20.010,19.011,16.028,41.029,38.032,37.044,69.046,67.049,66.050,63.053,62.054,59]heptaconta-1(70),4(25),5,23,42,44(69),48,63,65-nonaene-12,35,56-tricarboxylate.

What is the SMILES notation for trimethyl (2S,7R,10S,11R,12R,16R,19R,27R,29R,32S,35R,37R,38S,41R,46S,50R,53S,54R,56R,59S,62S,67S)-46-hydroxy-7,10,12,16,19,24,29,32,35,38,41,50,53,56,59,62,67,70-octadecamethyl-47-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.07,20.010,19.011,16.028,41.029,38.032,37.044,69.046,67.049,66.050,63.053,62.054,59]heptaconta-1(70),4(25),5,23,42,44(69),48,63,65-nonaene-12,35,56-tricarboxylate?

The canonical SMILES for trimethyl (2S,7R,10S,11R,12R,16R,19R,27R,29R,32S,35R,37R,38S,41R,46S,50R,53S,54R,56R,59S,62S,67S)-46-hydroxy-7,10,12,16,19,24,29,32,35,38,41,50,53,56,59,62,67,70-octadecamethyl-47-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.07,20.010,19.011,16.028,41.029,38.032,37.044,69.046,67.049,66.050,63.053,62.054,59]heptaconta-1(70),4(25),5,23,42,44(69),48,63,65-nonaene-12,35,56-tricarboxylate is COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)[C@@]6(O)Oc7cc8c(c(C)c7O[C@@]56C)[C@@H]5Oc6cc7c(c(C)c6OC5C5[C@@]8(C)CC[C@@]6(C)[C@@H]8C[C@](C)(C(=O)OC)CC[C@]8(C)CC[C@]56C)CCC5[C@@]7(C)CC[C@@]6(C)[C@H]7[C@](C)(CCC[C@@]7(C)C(=O)OC)CC[C@]56C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1.

What is the InChIKey of trimethyl (2S,7R,10S,11R,12R,16R,19R,27R,29R,32S,35R,37R,38S,41R,46S,50R,53S,54R,56R,59S,62S,67S)-46-hydroxy-7,10,12,16,19,24,29,32,35,38,41,50,53,56,59,62,67,70-octadecamethyl-47-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.07,20.010,19.011,16.028,41.029,38.032,37.044,69.046,67.049,66.050,63.053,62.054,59]heptaconta-1(70),4(25),5,23,42,44(69),48,63,65-nonaene-12,35,56-tricarboxylate?

The InChIKey is VFKOSISZXZVZSP-BISCBQAUSA-N. The full InChI is InChI=1S/C90H122O12/c1-50-52-23-25-59-79(8,37-44-88(17)70-76(5,35-40-84(59,88)13)27-22-28-82(70,11)73(94)98-21)54(52)45-57-65(50)100-68-67(99-57)64-51(2)66-58(46-56(64)81(10)38-43-86(15)62-49-78(7,72(93)97-20)32-30-75(62,4)34-41-87(86,16)69(68)81)101-90(95)63(91)47-55-53(89(90,18)102-66)24-26-60-80(55,9)36-42-85(14)61-48-77(6,71(92)96-19)31-29-74(61,3)33-39-83(60,85)12/h24,26,45-47,59,61-62,67-70,95H,22-23,25,27-44,48-49H2,1-21H3/t59?,61-,62-,67+,68?,69?,70+,74-,75-,76-,77-,78-,79+,80+,81+,82-,83-,84-,85+,86+,87-,88+,89+,90-/m1/s1.

What are the key properties of trimethyl (2S,7R,10S,11R,12R,16R,19R,27R,29R,32S,35R,37R,38S,41R,46S,50R,53S,54R,56R,59S,62S,67S)-46-hydroxy-7,10,12,16,19,24,29,32,35,38,41,50,53,56,59,62,67,70-octadecamethyl-47-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.07,20.010,19.011,16.028,41.029,38.032,37.044,69.046,67.049,66.050,63.053,62.054,59]heptaconta-1(70),4(25),5,23,42,44(69),48,63,65-nonaene-12,35,56-tricarboxylate?

trimethyl (2S,7R,10S,11R,12R,16R,19R,27R,29R,32S,35R,37R,38S,41R,46S,50R,53S,54R,56R,59S,62S,67S)-46-hydroxy-7,10,12,16,19,24,29,32,35,38,41,50,53,56,59,62,67,70-octadecamethyl-47-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.07,20.010,19.011,16.028,41.029,38.032,37.044,69.046,67.049,66.050,63.053,62.054,59]heptaconta-1(70),4(25),5,23,42,44(69),48,63,65-nonaene-12,35,56-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,7R,10S,11R,12R,16R,19R,27R,29R,32S,35R,37R,38S,41R,46S,50R,53S,54R,56R,59S,62S,67S)-46-hydroxy-7,10,12,16,19,24,29,32,35,38,41,50,53,56,59,62,67,70-octadecamethyl-47-oxo-3,26,45,68-tetraoxaheptadecacyclo[40.28.0.02,27.04,25.06,23.07,20.010,19.011,16.028,41.029,38.032,37.044,69.046,67.049,66.050,63.053,62.054,59]heptaconta-1(70),4(25),5,23,42,44(69),48,63,65-nonaene-12,35,56-tricarboxylate is sourced from PubChem (CID 44566345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).