(8R,16R,23R,25R,26S,27S,28R,29S,30R)-8,16,25,26,27,28,29,30-octakis(methoxymethoxy)-23-(methoxymethoxymethyl)-7,15,24-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayne

C46H62O21 — CID 135083010

About (8R,16R,23R,25R,26S,27S,28R,29S,30R)-8,16,25,26,27,28,29,30-octakis(methoxymethoxy)-23-(methoxymethoxymethyl)-7,15,24-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayne

(8R,16R,23R,25R,26S,27S,28R,29S,30R)-8,16,25,26,27,28,29,30-octakis(methoxymethoxy)-23-(methoxymethoxymethyl)-7,15,24-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayne (PubChem CID 135083010) has the molecular formula C46H62O21 and a molecular weight of 950.98 g/mol. Its IUPAC name is (8R,16R,23R,25R,26S,27S,28R,29S,30R)-8,16,25,26,27,28,29,30-octakis(methoxymethoxy)-23-(methoxymethoxymethyl)-7,15,24-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayne.

Molecular Properties

• Compound Name: (8R,16R,23R,25R,26S,27S,28R,29S,30R)-8,16,25,26,27,28,29,30-octakis(methoxymethoxy)-23-(methoxymethoxymethyl)-7,15,24-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayne
• PubChem CID: 135083010
• Molecular Formula: C46H62O21
• Molecular Weight: 950.98 g/mol
• Exact Mass: 950.38
• IUPAC Name: (8R,16R,23R,25R,26S,27S,28R,29S,30R)-8,16,25,26,27,28,29,30-octakis(methoxymethoxy)-23-(methoxymethoxymethyl)-7,15,24-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayne
• SMILES: COCOC[C@@H]1OC2C#CC#CC3O[C@H](OCOC)C(C#CC#CC4O[C@H](OCOC)C(C#CC#CC1[C@H](OCOC)[C@H]2OCOC)[C@H](OCOC)[C@H]4OCOC)[C@H](OCOC)[C@H]3OCOC
• InChI: InChI=1S/C46H62O21/c1-47-23-56-22-38-32-16-10-11-17-33-40(58-25-49-3)43(61-28-52-6)36(66-45(33)63-30-54-8)20-13-12-18-34-41(59-26-50-4)44(62-29-53-7)37(67-46(34)64-31-55-9)21-15-14-19-35(65-38)42(60-27-51-5)39(32)57-24-48-2/h32-46H,22-31H2,1-9H3/t32?,33?,34?,35?,36?,37?,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
• InChIKey: KLKFHWONROTOCA-TVXFDPGBSA-N
• XLogP: -0.12
• TPSA: 193.83 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.98
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,16R,23R,25R,26S,27S,28R,29S,30R)-8,16,25,26,27,28,29,30-octakis(methoxymethoxy)-23-(methoxymethoxymethyl)-7,15,24-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayne?

The IUPAC name of (8R,16R,23R,25R,26S,27S,28R,29S,30R)-8,16,25,26,27,28,29,30-octakis(methoxymethoxy)-23-(methoxymethoxymethyl)-7,15,24-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayne (CID 135083010) is (8R,16R,23R,25R,26S,27S,28R,29S,30R)-8,16,25,26,27,28,29,30-octakis(methoxymethoxy)-23-(methoxymethoxymethyl)-7,15,24-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayne.

What is the SMILES notation for (8R,16R,23R,25R,26S,27S,28R,29S,30R)-8,16,25,26,27,28,29,30-octakis(methoxymethoxy)-23-(methoxymethoxymethyl)-7,15,24-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayne?

The canonical SMILES for (8R,16R,23R,25R,26S,27S,28R,29S,30R)-8,16,25,26,27,28,29,30-octakis(methoxymethoxy)-23-(methoxymethoxymethyl)-7,15,24-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayne is COCOC[C@@H]1OC2C#CC#CC3O[C@H](OCOC)C(C#CC#CC4O[C@H](OCOC)C(C#CC#CC1[C@H](OCOC)[C@H]2OCOC)[C@H](OCOC)[C@H]4OCOC)[C@H](OCOC)[C@H]3OCOC.

What is the InChIKey of (8R,16R,23R,25R,26S,27S,28R,29S,30R)-8,16,25,26,27,28,29,30-octakis(methoxymethoxy)-23-(methoxymethoxymethyl)-7,15,24-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayne?

The InChIKey is KLKFHWONROTOCA-TVXFDPGBSA-N. The full InChI is InChI=1S/C46H62O21/c1-47-23-56-22-38-32-16-10-11-17-33-40(58-25-49-3)43(61-28-52-6)36(66-45(33)63-30-54-8)20-13-12-18-34-41(59-26-50-4)44(62-29-53-7)37(67-46(34)64-31-55-9)21-15-14-19-35(65-38)42(60-27-51-5)39(32)57-24-48-2/h32-46H,22-31H2,1-9H3/t32?,33?,34?,35?,36?,37?,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1.

What are the key properties of (8R,16R,23R,25R,26S,27S,28R,29S,30R)-8,16,25,26,27,28,29,30-octakis(methoxymethoxy)-23-(methoxymethoxymethyl)-7,15,24-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayne?

(8R,16R,23R,25R,26S,27S,28R,29S,30R)-8,16,25,26,27,28,29,30-octakis(methoxymethoxy)-23-(methoxymethoxymethyl)-7,15,24-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayne has a molecular weight of 950.98 g/mol, XLogP of -0.12, 28 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,16R,23R,25R,26S,27S,28R,29S,30R)-8,16,25,26,27,28,29,30-octakis(methoxymethoxy)-23-(methoxymethoxymethyl)-7,15,24-trioxatetracyclo[20.2.2.26,9.214,17]triaconta-2,4,10,12,18,20-hexayne is sourced from PubChem (CID 135083010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).