2-[(1R,2R,7S,11S,13R,15R,16S,17R)-16-(2-aminoethyl)-13-[(Z)-5-cyclohexylpent-2-enyl]-2,11-diphenyl-17-tricyclo[13.2.2.02,7]nonadec-18-en-8-ynyl]acetic acid

C46H61NO2 — CID 162811577

IUPAC2-[(1R,2R,7S,11S,13R,15R,16S,17R)-16-(2-aminoethyl)-13-[(Z)-5-cyclohexylpent-2-enyl]-2,11-diphenyl-17-tricyclo[13.2.2.02,7]nonadec-18-en-8-ynyl]acetic acid
SMILESNCC[C@@H]1[C@@H](CC(=O)O)[C@H]2C=C[C@H]1C[C@@H](C/C=C\CCC1CCCCC1)C[C@H](c1ccccc1)CC#C[C@@H]1CCCC[C@]12c1ccccc1
InChIInChI=1S/C46H61NO2/c47-31-29-42-39-27-28-44(43(42)34-45(48)49)46(40-23-11-4-12-24-40)30-14-13-25-41(46)26-15-22-38(37-20-9-3-10-21-37)32-36(33-39)19-8-2-7-18-35-16-5-1-6-17-35/h2-4,8-12,20-21,23-24,27-28,35-36,38-39,41-44H,1,5-7,13-14,16-19,22,25,29-34,47H2,(H,48,49)/b8-2-/t36-,38+,39-,41-,42-,43+,44+,46-/m0/s1
InChIKeyWJESNNVXGPSUPI-CTGGACPKSA-N
MW660.00 g/mol
LogP10.87
Rot. Bonds11

About 2-[(1R,2R,7S,11S,13R,15R,16S,17R)-16-(2-aminoethyl)-13-[(Z)-5-cyclohexylpent-2-enyl]-2,11-diphenyl-17-tricyclo[13.2.2.02,7]nonadec-18-en-8-ynyl]acetic acid

2-[(1R,2R,7S,11S,13R,15R,16S,17R)-16-(2-aminoethyl)-13-[(Z)-5-cyclohexylpent-2-enyl]-2,11-diphenyl-17-tricyclo[13.2.2.02,7]nonadec-18-en-8-ynyl]acetic acid (PubChem CID 162811577) has the molecular formula C46H61NO2 and a molecular weight of 660.00 g/mol. Its IUPAC name is 2-[(1R,2R,7S,11S,13R,15R,16S,17R)-16-(2-aminoethyl)-13-[(Z)-5-cyclohexylpent-2-enyl]-2,11-diphenyl-17-tricyclo[13.2.2.02,7]nonadec-18-en-8-ynyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R,7S,11S,13R,15R,16S,17R)-16-(2-aminoethyl)-13-[(Z)-5-cyclohexylpent-2-enyl]-2,11-diphenyl-17-tricyclo[13.2.2.02,7]nonadec-18-en-8-ynyl]acetic acid
PubChem CID162811577
Molecular FormulaC46H61NO2
Molecular Weight660.00 g/mol
Exact Mass659.47
IUPAC Name2-[(1R,2R,7S,11S,13R,15R,16S,17R)-16-(2-aminoethyl)-13-[(Z)-5-cyclohexylpent-2-enyl]-2,11-diphenyl-17-tricyclo[13.2.2.02,7]nonadec-18-en-8-ynyl]acetic acid
SMILESNCC[C@@H]1[C@@H](CC(=O)O)[C@H]2C=C[C@H]1C[C@@H](C/C=C\CCC1CCCCC1)C[C@H](c1ccccc1)CC#C[C@@H]1CCCC[C@]12c1ccccc1
InChIInChI=1S/C46H61NO2/c47-31-29-42-39-27-28-44(43(42)34-45(48)49)46(40-23-11-4-12-24-40)30-14-13-25-41(46)26-15-22-38(37-20-9-3-10-21-37)32-36(33-39)19-8-2-7-18-35-16-5-1-6-17-35/h2-4,8-12,20-21,23-24,27-28,35-36,38-39,41-44H,1,5-7,13-14,16-19,22,25,29-34,47H2,(H,48,49)/b8-2-/t36-,38+,39-,41-,42-,43+,44+,46-/m0/s1
InChIKeyWJESNNVXGPSUPI-CTGGACPKSA-N
XLogP10.87
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.00
LogP ≤ 510.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1R,2R,7S,11S,13R,15R,16S,17R)-16-(2-aminoethyl)-13-[(Z)-5-cyclohexylpent-2-enyl]-2,11-diphenyl-17-tricyclo[13.2.2.02,7]nonadec-18-en-8-ynyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,7S,11S,13R,15R,16S,17R)-16-(2-aminoethyl)-13-[(Z)-5-cyclohexylpent-2-enyl]-2,11-diphenyl-17-tricyclo[13.2.2.02,7]nonadec-18-en-8-ynyl]acetic acid?
The IUPAC name of 2-[(1R,2R,7S,11S,13R,15R,16S,17R)-16-(2-aminoethyl)-13-[(Z)-5-cyclohexylpent-2-enyl]-2,11-diphenyl-17-tricyclo[13.2.2.02,7]nonadec-18-en-8-ynyl]acetic acid (CID 162811577) is 2-[(1R,2R,7S,11S,13R,15R,16S,17R)-16-(2-aminoethyl)-13-[(Z)-5-cyclohexylpent-2-enyl]-2,11-diphenyl-17-tricyclo[13.2.2.02,7]nonadec-18-en-8-ynyl]acetic acid.
What is the SMILES notation for 2-[(1R,2R,7S,11S,13R,15R,16S,17R)-16-(2-aminoethyl)-13-[(Z)-5-cyclohexylpent-2-enyl]-2,11-diphenyl-17-tricyclo[13.2.2.02,7]nonadec-18-en-8-ynyl]acetic acid?
The canonical SMILES for 2-[(1R,2R,7S,11S,13R,15R,16S,17R)-16-(2-aminoethyl)-13-[(Z)-5-cyclohexylpent-2-enyl]-2,11-diphenyl-17-tricyclo[13.2.2.02,7]nonadec-18-en-8-ynyl]acetic acid is NCC[C@@H]1[C@@H](CC(=O)O)[C@H]2C=C[C@H]1C[C@@H](C/C=C\CCC1CCCCC1)C[C@H](c1ccccc1)CC#C[C@@H]1CCCC[C@]12c1ccccc1.
What is the InChIKey of 2-[(1R,2R,7S,11S,13R,15R,16S,17R)-16-(2-aminoethyl)-13-[(Z)-5-cyclohexylpent-2-enyl]-2,11-diphenyl-17-tricyclo[13.2.2.02,7]nonadec-18-en-8-ynyl]acetic acid?
The InChIKey is WJESNNVXGPSUPI-CTGGACPKSA-N. The full InChI is InChI=1S/C46H61NO2/c47-31-29-42-39-27-28-44(43(42)34-45(48)49)46(40-23-11-4-12-24-40)30-14-13-25-41(46)26-15-22-38(37-20-9-3-10-21-37)32-36(33-39)19-8-2-7-18-35-16-5-1-6-17-35/h2-4,8-12,20-21,23-24,27-28,35-36,38-39,41-44H,1,5-7,13-14,16-19,22,25,29-34,47H2,(H,48,49)/b8-2-/t36-,38+,39-,41-,42-,43+,44+,46-/m0/s1.
What are the key properties of 2-[(1R,2R,7S,11S,13R,15R,16S,17R)-16-(2-aminoethyl)-13-[(Z)-5-cyclohexylpent-2-enyl]-2,11-diphenyl-17-tricyclo[13.2.2.02,7]nonadec-18-en-8-ynyl]acetic acid?
2-[(1R,2R,7S,11S,13R,15R,16S,17R)-16-(2-aminoethyl)-13-[(Z)-5-cyclohexylpent-2-enyl]-2,11-diphenyl-17-tricyclo[13.2.2.02,7]nonadec-18-en-8-ynyl]acetic acid has a molecular weight of 660.00 g/mol, XLogP of 10.87, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,7S,11S,13R,15R,16S,17R)-16-(2-aminoethyl)-13-[(Z)-5-cyclohexylpent-2-enyl]-2,11-diphenyl-17-tricyclo[13.2.2.02,7]nonadec-18-en-8-ynyl]acetic acid is sourced from PubChem (CID 162811577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).