(1R,2R,4R,7S,9S,12R)-8-[[2-[(4R,5S)-5-methoxyoctan-4-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane

C36H45NO5Se — CID 102070160

IUPAC(1R,2R,4R,7S,9S,12R)-8-[[2-[(4R,5S)-5-methoxyoctan-4-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
SMILESCCC[C@H](OC)[C@@H](CCC)[Se]c1ccccc1CN1[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2O[C@H](c3ccccc3)OC[C@@H]21
InChIInChI=1S/C36H45NO5Se/c1-4-14-30(38-3)32(15-5-2)43-31-21-13-12-20-27(31)22-37-28-23-39-35(25-16-8-6-9-17-25)41-33(28)34-29(37)24-40-36(42-34)26-18-10-7-11-19-26/h6-13,16-21,28-30,32-36H,4-5,14-15,22-24H2,1-3H3/t28-,29-,30-,32+,33+,34+,35+,36+/m0/s1
InChIKeyCCHPGWCBMOHGIH-UIWYEZJWSA-N
MW650.72 g/mol
LogP6.20
Rot. Bonds12

About (1R,2R,4R,7S,9S,12R)-8-[[2-[(4R,5S)-5-methoxyoctan-4-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane

(1R,2R,4R,7S,9S,12R)-8-[[2-[(4R,5S)-5-methoxyoctan-4-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane (PubChem CID 102070160) has the molecular formula C36H45NO5Se and a molecular weight of 650.72 g/mol. Its IUPAC name is (1R,2R,4R,7S,9S,12R)-8-[[2-[(4R,5S)-5-methoxyoctan-4-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane.

Molecular Properties

Compound Name(1R,2R,4R,7S,9S,12R)-8-[[2-[(4R,5S)-5-methoxyoctan-4-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
PubChem CID102070160
Molecular FormulaC36H45NO5Se
Molecular Weight650.72 g/mol
Exact Mass651.25
IUPAC Name(1R,2R,4R,7S,9S,12R)-8-[[2-[(4R,5S)-5-methoxyoctan-4-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
SMILESCCC[C@H](OC)[C@@H](CCC)[Se]c1ccccc1CN1[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2O[C@H](c3ccccc3)OC[C@@H]21
InChIInChI=1S/C36H45NO5Se/c1-4-14-30(38-3)32(15-5-2)43-31-21-13-12-20-27(31)22-37-28-23-39-35(25-16-8-6-9-17-25)41-33(28)34-29(37)24-40-36(42-34)26-18-10-7-11-19-26/h6-13,16-21,28-30,32-36H,4-5,14-15,22-24H2,1-3H3/t28-,29-,30-,32+,33+,34+,35+,36+/m0/s1
InChIKeyCCHPGWCBMOHGIH-UIWYEZJWSA-N
XLogP6.20
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.72
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1R,2R,4R,7S,9S,12R)-8-[[2-[(4R,5S)-5-methoxyoctan-4-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,7S,9S,12R)-8-[[2-[(4R,5S)-5-methoxyoctan-4-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
The IUPAC name of (1R,2R,4R,7S,9S,12R)-8-[[2-[(4R,5S)-5-methoxyoctan-4-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane (CID 102070160) is (1R,2R,4R,7S,9S,12R)-8-[[2-[(4R,5S)-5-methoxyoctan-4-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane.
What is the SMILES notation for (1R,2R,4R,7S,9S,12R)-8-[[2-[(4R,5S)-5-methoxyoctan-4-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
The canonical SMILES for (1R,2R,4R,7S,9S,12R)-8-[[2-[(4R,5S)-5-methoxyoctan-4-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane is CCC[C@H](OC)[C@@H](CCC)[Se]c1ccccc1CN1[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2O[C@H](c3ccccc3)OC[C@@H]21.
What is the InChIKey of (1R,2R,4R,7S,9S,12R)-8-[[2-[(4R,5S)-5-methoxyoctan-4-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
The InChIKey is CCHPGWCBMOHGIH-UIWYEZJWSA-N. The full InChI is InChI=1S/C36H45NO5Se/c1-4-14-30(38-3)32(15-5-2)43-31-21-13-12-20-27(31)22-37-28-23-39-35(25-16-8-6-9-17-25)41-33(28)34-29(37)24-40-36(42-34)26-18-10-7-11-19-26/h6-13,16-21,28-30,32-36H,4-5,14-15,22-24H2,1-3H3/t28-,29-,30-,32+,33+,34+,35+,36+/m0/s1.
What are the key properties of (1R,2R,4R,7S,9S,12R)-8-[[2-[(4R,5S)-5-methoxyoctan-4-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
(1R,2R,4R,7S,9S,12R)-8-[[2-[(4R,5S)-5-methoxyoctan-4-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane has a molecular weight of 650.72 g/mol, XLogP of 6.20, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,7S,9S,12R)-8-[[2-[(4R,5S)-5-methoxyoctan-4-yl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane is sourced from PubChem (CID 102070160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).