(1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-5-[2-[(1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene

C45H46N2O10 — CID 102039091

About (1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-5-[2-[(1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene

(1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-5-[2-[(1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene (PubChem CID 102039091) has the molecular formula C45H46N2O10 and a molecular weight of 774.87 g/mol. Its IUPAC name is (1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-5-[2-[(1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene.

Molecular Properties

• Compound Name: (1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-5-[2-[(1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene
• PubChem CID: 102039091
• Molecular Formula: C45H46N2O10
• Molecular Weight: 774.87 g/mol
• Exact Mass: 774.32
• IUPAC Name: (1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-5-[2-[(1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene
• SMILES: CC(C)(C1=N[C@H]2[C@@H](O1)O[C@@H]1CO[C@@H](c3ccccc3)O[C@H]1[C@@H]2OCc1ccccc1)C1=N[C@H]2[C@@H](O1)O[C@@H]1CO[C@@H](c3ccccc3)O[C@H]1[C@@H]2OCc1ccccc1
• InChI: InChI=1S/C45H46N2O10/c1-45(2,43-46-33-37(48-23-27-15-7-3-8-16-27)35-31(52-41(33)56-43)25-50-39(54-35)29-19-11-5-12-20-29)44-47-34-38(49-24-28-17-9-4-10-18-28)36-32(53-42(34)57-44)26-51-40(55-36)30-21-13-6-14-22-30/h3-22,31-42H,23-26H2,1-2H3/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1
• InChIKey: QPWZXIKHQHDKBD-SUHKKTBUSA-N
• XLogP: 6.46
• TPSA: 117.02 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.87
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-5-[2-[(1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene?

The IUPAC name of (1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-5-[2-[(1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene (CID 102039091) is (1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-5-[2-[(1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene.

What is the SMILES notation for (1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-5-[2-[(1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene?

The canonical SMILES for (1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-5-[2-[(1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene is CC(C)(C1=N[C@H]2[C@@H](O1)O[C@@H]1CO[C@@H](c3ccccc3)O[C@H]1[C@@H]2OCc1ccccc1)C1=N[C@H]2[C@@H](O1)O[C@@H]1CO[C@@H](c3ccccc3)O[C@H]1[C@@H]2OCc1ccccc1.

What is the InChIKey of (1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-5-[2-[(1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene?

The InChIKey is QPWZXIKHQHDKBD-SUHKKTBUSA-N. The full InChI is InChI=1S/C45H46N2O10/c1-45(2,43-46-33-37(48-23-27-15-7-3-8-16-27)35-31(52-41(33)56-43)25-50-39(54-35)29-19-11-5-12-20-29)44-47-34-38(49-24-28-17-9-4-10-18-28)36-32(53-42(34)57-44)26-51-40(55-36)30-21-13-6-14-22-30/h3-22,31-42H,23-26H2,1-2H3/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1.

What are the key properties of (1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-5-[2-[(1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene?

(1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-5-[2-[(1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene has a molecular weight of 774.87 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-5-[2-[(1R,3R,7R,8R,9S,11R)-11-phenyl-8-phenylmethoxy-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-ene is sourced from PubChem (CID 102039091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).