(1R,6R,7S,8R,9R,10R,15R,16S,17R,18R)-7,9,16,18-tetrakis(methoxymethoxy)-8,17-bis(phenylmethoxy)-19,20-dioxa-3,12-diazatricyclo[13.3.1.16,10]icosane

C38H58N2O12 — CID 11170100

About (1R,6R,7S,8R,9R,10R,15R,16S,17R,18R)-7,9,16,18-tetrakis(methoxymethoxy)-8,17-bis(phenylmethoxy)-19,20-dioxa-3,12-diazatricyclo[13.3.1.16,10]icosane

(1R,6R,7S,8R,9R,10R,15R,16S,17R,18R)-7,9,16,18-tetrakis(methoxymethoxy)-8,17-bis(phenylmethoxy)-19,20-dioxa-3,12-diazatricyclo[13.3.1.16,10]icosane (PubChem CID 11170100) has the molecular formula C38H58N2O12 and a molecular weight of 734.88 g/mol. Its IUPAC name is (1R,6R,7S,8R,9R,10R,15R,16S,17R,18R)-7,9,16,18-tetrakis(methoxymethoxy)-8,17-bis(phenylmethoxy)-19,20-dioxa-3,12-diazatricyclo[13.3.1.16,10]icosane.

Molecular Properties

• Compound Name: (1R,6R,7S,8R,9R,10R,15R,16S,17R,18R)-7,9,16,18-tetrakis(methoxymethoxy)-8,17-bis(phenylmethoxy)-19,20-dioxa-3,12-diazatricyclo[13.3.1.16,10]icosane
• PubChem CID: 11170100
• Molecular Formula: C38H58N2O12
• Molecular Weight: 734.88 g/mol
• Exact Mass: 734.40
• IUPAC Name: (1R,6R,7S,8R,9R,10R,15R,16S,17R,18R)-7,9,16,18-tetrakis(methoxymethoxy)-8,17-bis(phenylmethoxy)-19,20-dioxa-3,12-diazatricyclo[13.3.1.16,10]icosane
• SMILES: COCO[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCOC)[C@H]2CNCC[C@H]3O[C@H](CNCC[C@H]1O2)[C@@H](OCOC)[C@H](OCc1ccccc1)[C@H]3OCOC
• InChI: InChI=1S/C38H58N2O12/c1-41-23-47-33-29-15-17-39-20-32-36(50-26-44-4)38(46-22-28-13-9-6-10-14-28)34(48-24-42-2)30(52-32)16-18-40-19-31(51-29)35(49-25-43-3)37(33)45-21-27-11-7-5-8-12-27/h5-14,29-40H,15-26H2,1-4H3/t29-,30-,31-,32-,33+,34+,35-,36-,37-,38-/m1/s1
• InChIKey: UYMLSIXUZHQMON-JQYMQLFCSA-N
• XLogP: 2.62
• TPSA: 134.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.88
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,6R,7S,8R,9R,10R,15R,16S,17R,18R)-7,9,16,18-tetrakis(methoxymethoxy)-8,17-bis(phenylmethoxy)-19,20-dioxa-3,12-diazatricyclo[13.3.1.16,10]icosane?

The IUPAC name of (1R,6R,7S,8R,9R,10R,15R,16S,17R,18R)-7,9,16,18-tetrakis(methoxymethoxy)-8,17-bis(phenylmethoxy)-19,20-dioxa-3,12-diazatricyclo[13.3.1.16,10]icosane (CID 11170100) is (1R,6R,7S,8R,9R,10R,15R,16S,17R,18R)-7,9,16,18-tetrakis(methoxymethoxy)-8,17-bis(phenylmethoxy)-19,20-dioxa-3,12-diazatricyclo[13.3.1.16,10]icosane.

What is the SMILES notation for (1R,6R,7S,8R,9R,10R,15R,16S,17R,18R)-7,9,16,18-tetrakis(methoxymethoxy)-8,17-bis(phenylmethoxy)-19,20-dioxa-3,12-diazatricyclo[13.3.1.16,10]icosane?

The canonical SMILES for (1R,6R,7S,8R,9R,10R,15R,16S,17R,18R)-7,9,16,18-tetrakis(methoxymethoxy)-8,17-bis(phenylmethoxy)-19,20-dioxa-3,12-diazatricyclo[13.3.1.16,10]icosane is COCO[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCOC)[C@H]2CNCC[C@H]3O[C@H](CNCC[C@H]1O2)[C@@H](OCOC)[C@H](OCc1ccccc1)[C@H]3OCOC.

What is the InChIKey of (1R,6R,7S,8R,9R,10R,15R,16S,17R,18R)-7,9,16,18-tetrakis(methoxymethoxy)-8,17-bis(phenylmethoxy)-19,20-dioxa-3,12-diazatricyclo[13.3.1.16,10]icosane?

The InChIKey is UYMLSIXUZHQMON-JQYMQLFCSA-N. The full InChI is InChI=1S/C38H58N2O12/c1-41-23-47-33-29-15-17-39-20-32-36(50-26-44-4)38(46-22-28-13-9-6-10-14-28)34(48-24-42-2)30(52-32)16-18-40-19-31(51-29)35(49-25-43-3)37(33)45-21-27-11-7-5-8-12-27/h5-14,29-40H,15-26H2,1-4H3/t29-,30-,31-,32-,33+,34+,35-,36-,37-,38-/m1/s1.

What are the key properties of (1R,6R,7S,8R,9R,10R,15R,16S,17R,18R)-7,9,16,18-tetrakis(methoxymethoxy)-8,17-bis(phenylmethoxy)-19,20-dioxa-3,12-diazatricyclo[13.3.1.16,10]icosane?

(1R,6R,7S,8R,9R,10R,15R,16S,17R,18R)-7,9,16,18-tetrakis(methoxymethoxy)-8,17-bis(phenylmethoxy)-19,20-dioxa-3,12-diazatricyclo[13.3.1.16,10]icosane has a molecular weight of 734.88 g/mol, XLogP of 2.62, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6R,7S,8R,9R,10R,15R,16S,17R,18R)-7,9,16,18-tetrakis(methoxymethoxy)-8,17-bis(phenylmethoxy)-19,20-dioxa-3,12-diazatricyclo[13.3.1.16,10]icosane is sourced from PubChem (CID 11170100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).