tetramethyl (9S,12S,31S,34S)-3,18,25,40-tetraoxaundecacyclo[40.2.2.220,23.14,8.113,17.126,30.135,39.07,12.09,14.029,34.031,36]dopentaconta-1(45),4(52),5,7,10,13,15,17(51),20,22,26(48),27,29,32,35,37,39(47),42(46),43,49-icosaene-10,11,32,33-tetracarboxylate

C56H44O12 — CID 139063182

About tetramethyl (9S,12S,31S,34S)-3,18,25,40-tetraoxaundecacyclo[40.2.2.220,23.14,8.113,17.126,30.135,39.07,12.09,14.029,34.031,36]dopentaconta-1(45),4(52),5,7,10,13,15,17(51),20,22,26(48),27,29,32,35,37,39(47),42(46),43,49-icosaene-10,11,32,33-tetracarboxylate

tetramethyl (9S,12S,31S,34S)-3,18,25,40-tetraoxaundecacyclo[40.2.2.220,23.14,8.113,17.126,30.135,39.07,12.09,14.029,34.031,36]dopentaconta-1(45),4(52),5,7,10,13,15,17(51),20,22,26(48),27,29,32,35,37,39(47),42(46),43,49-icosaene-10,11,32,33-tetracarboxylate (PubChem CID 139063182) has the molecular formula C56H44O12 and a molecular weight of 908.96 g/mol. Its IUPAC name is tetramethyl (9S,12S,31S,34S)-3,18,25,40-tetraoxaundecacyclo[40.2.2.220,23.14,8.113,17.126,30.135,39.07,12.09,14.029,34.031,36]dopentaconta-1(45),4(52),5,7,10,13,15,17(51),20,22,26(48),27,29,32,35,37,39(47),42(46),43,49-icosaene-10,11,32,33-tetracarboxylate.

Molecular Properties

• Compound Name: tetramethyl (9S,12S,31S,34S)-3,18,25,40-tetraoxaundecacyclo[40.2.2.220,23.14,8.113,17.126,30.135,39.07,12.09,14.029,34.031,36]dopentaconta-1(45),4(52),5,7,10,13,15,17(51),20,22,26(48),27,29,32,35,37,39(47),42(46),43,49-icosaene-10,11,32,33-tetracarboxylate
• PubChem CID: 139063182
• Molecular Formula: C56H44O12
• Molecular Weight: 908.96 g/mol
• Exact Mass: 908.28
• IUPAC Name: tetramethyl (9S,12S,31S,34S)-3,18,25,40-tetraoxaundecacyclo[40.2.2.220,23.14,8.113,17.126,30.135,39.07,12.09,14.029,34.031,36]dopentaconta-1(45),4(52),5,7,10,13,15,17(51),20,22,26(48),27,29,32,35,37,39(47),42(46),43,49-icosaene-10,11,32,33-tetracarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)[C@H]2c3ccc4cc3[C@@H]1c1ccc(cc12)OCc1ccc(cc1)COc1ccc2c(c1)[C@H]1C(C(=O)OC)=C(C(=O)OC)[C@@H]2c2cc(ccc21)OCc1ccc(cc1)CO4
• InChI: InChI=1S/C56H44O12/c1-61-53(57)49-45-37-17-13-34-22-42(37)46(50(49)54(58)62-2)38-18-14-33(21-41(38)45)65-25-29-5-7-31(8-6-29)27-67-35-15-19-39-43(23-35)47-40-20-16-36(68-28-32-11-9-30(10-12-32)26-66-34)24-44(40)48(39)52(56(60)64-4)51(47)55(59)63-3/h5-24,45-48H,25-28H2,1-4H3/t45-,46-,47-,48-/m0/s1
• InChIKey: WRSOIZXGFIFDKT-KVXOYYPDSA-N
• XLogP: 8.78
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.96
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	0
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 tetramethyl (9S,12S,31S,34S)-3,18,25,40-tetraoxaundecacyclo[40.2.2.220,23.14,8.113,17.126,30.135,39.07,12.09,14.029,34.031,36]dopentaconta-1(45),4(52),5,7,10,13,15,17(51),20,22,26(48),27,29,32,35,37,39(47),42(46),43,49-icosaene-10,11,32,33-tetracarboxylate?

The IUPAC name of tetramethyl (9S,12S,31S,34S)-3,18,25,40-tetraoxaundecacyclo[40.2.2.220,23.14,8.113,17.126,30.135,39.07,12.09,14.029,34.031,36]dopentaconta-1(45),4(52),5,7,10,13,15,17(51),20,22,26(48),27,29,32,35,37,39(47),42(46),43,49-icosaene-10,11,32,33-tetracarboxylate (CID 139063182) is tetramethyl (9S,12S,31S,34S)-3,18,25,40-tetraoxaundecacyclo[40.2.2.220,23.14,8.113,17.126,30.135,39.07,12.09,14.029,34.031,36]dopentaconta-1(45),4(52),5,7,10,13,15,17(51),20,22,26(48),27,29,32,35,37,39(47),42(46),43,49-icosaene-10,11,32,33-tetracarboxylate.

What is the SMILES notation for tetramethyl (9S,12S,31S,34S)-3,18,25,40-tetraoxaundecacyclo[40.2.2.220,23.14,8.113,17.126,30.135,39.07,12.09,14.029,34.031,36]dopentaconta-1(45),4(52),5,7,10,13,15,17(51),20,22,26(48),27,29,32,35,37,39(47),42(46),43,49-icosaene-10,11,32,33-tetracarboxylate?

The canonical SMILES for tetramethyl (9S,12S,31S,34S)-3,18,25,40-tetraoxaundecacyclo[40.2.2.220,23.14,8.113,17.126,30.135,39.07,12.09,14.029,34.031,36]dopentaconta-1(45),4(52),5,7,10,13,15,17(51),20,22,26(48),27,29,32,35,37,39(47),42(46),43,49-icosaene-10,11,32,33-tetracarboxylate is COC(=O)C1=C(C(=O)OC)[C@H]2c3ccc4cc3[C@@H]1c1ccc(cc12)OCc1ccc(cc1)COc1ccc2c(c1)[C@H]1C(C(=O)OC)=C(C(=O)OC)[C@@H]2c2cc(ccc21)OCc1ccc(cc1)CO4.

What is the InChIKey of tetramethyl (9S,12S,31S,34S)-3,18,25,40-tetraoxaundecacyclo[40.2.2.220,23.14,8.113,17.126,30.135,39.07,12.09,14.029,34.031,36]dopentaconta-1(45),4(52),5,7,10,13,15,17(51),20,22,26(48),27,29,32,35,37,39(47),42(46),43,49-icosaene-10,11,32,33-tetracarboxylate?

The InChIKey is WRSOIZXGFIFDKT-KVXOYYPDSA-N. The full InChI is InChI=1S/C56H44O12/c1-61-53(57)49-45-37-17-13-34-22-42(37)46(50(49)54(58)62-2)38-18-14-33(21-41(38)45)65-25-29-5-7-31(8-6-29)27-67-35-15-19-39-43(23-35)47-40-20-16-36(68-28-32-11-9-30(10-12-32)26-66-34)24-44(40)48(39)52(56(60)64-4)51(47)55(59)63-3/h5-24,45-48H,25-28H2,1-4H3/t45-,46-,47-,48-/m0/s1.

What are the key properties of tetramethyl (9S,12S,31S,34S)-3,18,25,40-tetraoxaundecacyclo[40.2.2.220,23.14,8.113,17.126,30.135,39.07,12.09,14.029,34.031,36]dopentaconta-1(45),4(52),5,7,10,13,15,17(51),20,22,26(48),27,29,32,35,37,39(47),42(46),43,49-icosaene-10,11,32,33-tetracarboxylate?

tetramethyl (9S,12S,31S,34S)-3,18,25,40-tetraoxaundecacyclo[40.2.2.220,23.14,8.113,17.126,30.135,39.07,12.09,14.029,34.031,36]dopentaconta-1(45),4(52),5,7,10,13,15,17(51),20,22,26(48),27,29,32,35,37,39(47),42(46),43,49-icosaene-10,11,32,33-tetracarboxylate has a molecular weight of 908.96 g/mol, XLogP of 8.78, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tetramethyl (9S,12S,31S,34S)-3,18,25,40-tetraoxaundecacyclo[40.2.2.220,23.14,8.113,17.126,30.135,39.07,12.09,14.029,34.031,36]dopentaconta-1(45),4(52),5,7,10,13,15,17(51),20,22,26(48),27,29,32,35,37,39(47),42(46),43,49-icosaene-10,11,32,33-tetracarboxylate is sourced from PubChem (CID 139063182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).