(1S,6R,8S,17S,22S,39S,40R)-39,40-bis(methoxymethoxy)-8-(methoxymethoxymethyl)-7,16,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayne

C43H46O10 — CID 134976948

About (1S,6R,8S,17S,22S,39S,40R)-39,40-bis(methoxymethoxy)-8-(methoxymethoxymethyl)-7,16,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayne

(1S,6R,8S,17S,22S,39S,40R)-39,40-bis(methoxymethoxy)-8-(methoxymethoxymethyl)-7,16,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayne (PubChem CID 134976948) has the molecular formula C43H46O10 and a molecular weight of 722.83 g/mol. Its IUPAC name is (1S,6R,8S,17S,22S,39S,40R)-39,40-bis(methoxymethoxy)-8-(methoxymethoxymethyl)-7,16,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayne.

Molecular Properties

• Compound Name: (1S,6R,8S,17S,22S,39S,40R)-39,40-bis(methoxymethoxy)-8-(methoxymethoxymethyl)-7,16,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayne
• PubChem CID: 134976948
• Molecular Formula: C43H46O10
• Molecular Weight: 722.83 g/mol
• Exact Mass: 722.31
• IUPAC Name: (1S,6R,8S,17S,22S,39S,40R)-39,40-bis(methoxymethoxy)-8-(methoxymethoxymethyl)-7,16,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayne
• SMILES: COCOC[C@H]1O[C@@H]2C#CC#C[C@@H]3CCC(C#CC#CC4CC[C@@H](C#CC#C[C@@H]5CCC(C#CC#CC1[C@H](OCOC)[C@H]2OCOC)CO5)OC4)CO3
• InChI: InChI=1S/C43H46O10/c1-44-30-47-29-41-39-18-10-6-14-35-22-24-37(49-28-35)16-8-7-15-36-23-20-33(26-48-36)12-4-5-13-34-21-25-38(50-27-34)17-9-11-19-40(53-41)43(52-32-46-3)42(39)51-31-45-2/h33-43H,20-32H2,1-3H3/t33?,34?,35?,36-,37-,38-,39?,40-,41-,42+,43+/m1/s1
• InChIKey: DHTZXSCSNACCBQ-NDRANZRZSA-N
• XLogP: 2.40
• TPSA: 92.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.83
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 (1S,6R,8S,17S,22S,39S,40R)-39,40-bis(methoxymethoxy)-8-(methoxymethoxymethyl)-7,16,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayne?

The IUPAC name of (1S,6R,8S,17S,22S,39S,40R)-39,40-bis(methoxymethoxy)-8-(methoxymethoxymethyl)-7,16,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayne (CID 134976948) is (1S,6R,8S,17S,22S,39S,40R)-39,40-bis(methoxymethoxy)-8-(methoxymethoxymethyl)-7,16,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayne.

What is the SMILES notation for (1S,6R,8S,17S,22S,39S,40R)-39,40-bis(methoxymethoxy)-8-(methoxymethoxymethyl)-7,16,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayne?

The canonical SMILES for (1S,6R,8S,17S,22S,39S,40R)-39,40-bis(methoxymethoxy)-8-(methoxymethoxymethyl)-7,16,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayne is COCOC[C@H]1O[C@@H]2C#CC#C[C@@H]3CCC(C#CC#CC4CC[C@@H](C#CC#C[C@@H]5CCC(C#CC#CC1[C@H](OCOC)[C@H]2OCOC)CO5)OC4)CO3.

What is the InChIKey of (1S,6R,8S,17S,22S,39S,40R)-39,40-bis(methoxymethoxy)-8-(methoxymethoxymethyl)-7,16,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayne?

The InChIKey is DHTZXSCSNACCBQ-NDRANZRZSA-N. The full InChI is InChI=1S/C43H46O10/c1-44-30-47-29-41-39-18-10-6-14-35-22-24-37(49-28-35)16-8-7-15-36-23-20-33(26-48-36)12-4-5-13-34-21-25-38(50-27-34)17-9-11-19-40(53-41)43(52-32-46-3)42(39)51-31-45-2/h33-43H,20-32H2,1-3H3/t33?,34?,35?,36-,37-,38-,39?,40-,41-,42+,43+/m1/s1.

What are the key properties of (1S,6R,8S,17S,22S,39S,40R)-39,40-bis(methoxymethoxy)-8-(methoxymethoxymethyl)-7,16,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayne?

(1S,6R,8S,17S,22S,39S,40R)-39,40-bis(methoxymethoxy)-8-(methoxymethoxymethyl)-7,16,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayne has a molecular weight of 722.83 g/mol, XLogP of 2.40, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6R,8S,17S,22S,39S,40R)-39,40-bis(methoxymethoxy)-8-(methoxymethoxymethyl)-7,16,23,32-tetraoxapentacyclo[28.2.2.26,9.214,17.222,25]tetraconta-2,4,10,12,18,20,26,28-octayne is sourced from PubChem (CID 134976948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).