tetramethyl (2S,3R,4S,5S,12R,13R,14S,15R,17S,18R,19S,20S,27R,28R,29S,30R)-31,32,33,34,35-pentaoxadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate

C38H34O13 — CID 23245489

About tetramethyl (2S,3R,4S,5S,12R,13R,14S,15R,17S,18R,19S,20S,27R,28R,29S,30R)-31,32,33,34,35-pentaoxadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate

tetramethyl (2S,3R,4S,5S,12R,13R,14S,15R,17S,18R,19S,20S,27R,28R,29S,30R)-31,32,33,34,35-pentaoxadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate (PubChem CID 23245489) has the molecular formula C38H34O13 and a molecular weight of 698.68 g/mol. Its IUPAC name is tetramethyl (2S,3R,4S,5S,12R,13R,14S,15R,17S,18R,19S,20S,27R,28R,29S,30R)-31,32,33,34,35-pentaoxadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate.

Molecular Properties

• Compound Name: tetramethyl (2S,3R,4S,5S,12R,13R,14S,15R,17S,18R,19S,20S,27R,28R,29S,30R)-31,32,33,34,35-pentaoxadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate
• PubChem CID: 23245489
• Molecular Formula: C38H34O13
• Molecular Weight: 698.68 g/mol
• Exact Mass: 698.20
• IUPAC Name: tetramethyl (2S,3R,4S,5S,12R,13R,14S,15R,17S,18R,19S,20S,27R,28R,29S,30R)-31,32,33,34,35-pentaoxadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate
• SMILES: COC(=O)[C@@]12O[C@@](C(=O)OC)([C@H]3[C@@H]1[C@H]1O[C@@H]3c3ccccc31)[C@@H]1C3OC([C@@H]4[C@H]3[C@]3(C(=O)OC)O[C@@]4(C(=O)OC)[C@H]4[C@@H]3[C@H]3O[C@@H]4c4ccccc43)[C@@H]12
• InChI: InChI=1S/C38H34O13/c1-43-31(39)35-17-18(26-14-10-6-5-9-13(14)25(17)47-26)36(50-35,32(40)44-2)22-21(35)29-23-24(30(22)49-29)38(34(42)46-4)20-19(37(23,51-38)33(41)45-3)27-15-11-7-8-12-16(15)28(20)48-27/h5-12,17-30H,1-4H3/t17-,18+,19+,20-,21-,22+,23+,24-,25+,26-,27-,28+,29?,30?,35-,36+,37+,38-
• InChIKey: YTYJAILLNGMEPK-CQSXCICGSA-N
• XLogP: 2.08
• TPSA: 151.35 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.68
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetramethyl (2S,3R,4S,5S,12R,13R,14S,15R,17S,18R,19S,20S,27R,28R,29S,30R)-31,32,33,34,35-pentaoxadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate?

The IUPAC name of tetramethyl (2S,3R,4S,5S,12R,13R,14S,15R,17S,18R,19S,20S,27R,28R,29S,30R)-31,32,33,34,35-pentaoxadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate (CID 23245489) is tetramethyl (2S,3R,4S,5S,12R,13R,14S,15R,17S,18R,19S,20S,27R,28R,29S,30R)-31,32,33,34,35-pentaoxadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate.

What is the SMILES notation for tetramethyl (2S,3R,4S,5S,12R,13R,14S,15R,17S,18R,19S,20S,27R,28R,29S,30R)-31,32,33,34,35-pentaoxadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate?

The canonical SMILES for tetramethyl (2S,3R,4S,5S,12R,13R,14S,15R,17S,18R,19S,20S,27R,28R,29S,30R)-31,32,33,34,35-pentaoxadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate is COC(=O)[C@@]12O[C@@](C(=O)OC)([C@H]3[C@@H]1[C@H]1O[C@@H]3c3ccccc31)[C@@H]1C3OC([C@@H]4[C@H]3[C@]3(C(=O)OC)O[C@@]4(C(=O)OC)[C@H]4[C@@H]3[C@H]3O[C@@H]4c4ccccc43)[C@@H]12.

What is the InChIKey of tetramethyl (2S,3R,4S,5S,12R,13R,14S,15R,17S,18R,19S,20S,27R,28R,29S,30R)-31,32,33,34,35-pentaoxadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate?

The InChIKey is YTYJAILLNGMEPK-CQSXCICGSA-N. The full InChI is InChI=1S/C38H34O13/c1-43-31(39)35-17-18(26-14-10-6-5-9-13(14)25(17)47-26)36(50-35,32(40)44-2)22-21(35)29-23-24(30(22)49-29)38(34(42)46-4)20-19(37(23,51-38)33(41)45-3)27-15-11-7-8-12-16(15)28(20)48-27/h5-12,17-30H,1-4H3/t17-,18+,19+,20-,21-,22+,23+,24-,25+,26-,27-,28+,29?,30?,35-,36+,37+,38-.

What are the key properties of tetramethyl (2S,3R,4S,5S,12R,13R,14S,15R,17S,18R,19S,20S,27R,28R,29S,30R)-31,32,33,34,35-pentaoxadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate?

tetramethyl (2S,3R,4S,5S,12R,13R,14S,15R,17S,18R,19S,20S,27R,28R,29S,30R)-31,32,33,34,35-pentaoxadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate has a molecular weight of 698.68 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tetramethyl (2S,3R,4S,5S,12R,13R,14S,15R,17S,18R,19S,20S,27R,28R,29S,30R)-31,32,33,34,35-pentaoxadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate is sourced from PubChem (CID 23245489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).