N-[7-[3-[1-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide

C52H60N2O9S — CID 18970847

IUPACN-[7-[3-[1-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide
SMILESCC(=O)NCCCCCCCOC1C(O)C(OC(C)c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C52H60N2O9S/c1-38(45-34-54(46-31-19-18-30-44(45)46)64(57,58)43-28-16-9-17-29-43)63-49-47(56)48(59-33-21-5-3-4-20-32-53-39(2)55)50(60-35-40-22-10-6-11-23-40)52(62-37-42-26-14-8-15-27-42)51(49)61-36-41-24-12-7-13-25-41/h6-19,22-31,34,38,47-52,56H,3-5,20-21,32-33,35-37H2,1-2H3,(H,53,55)
InChIKeyCCHYFUQLCARWFG-UHFFFAOYSA-N
MW889.12 g/mol
LogP8.93
Rot. Bonds23

About N-[7-[3-[1-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide

N-[7-[3-[1-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide (PubChem CID 18970847) has the molecular formula C52H60N2O9S and a molecular weight of 889.12 g/mol. Its IUPAC name is N-[7-[3-[1-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide.

Molecular Properties

Compound NameN-[7-[3-[1-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide
PubChem CID18970847
Molecular FormulaC52H60N2O9S
Molecular Weight889.12 g/mol
Exact Mass888.40
IUPAC NameN-[7-[3-[1-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide
SMILESCC(=O)NCCCCCCCOC1C(O)C(OC(C)c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C52H60N2O9S/c1-38(45-34-54(46-31-19-18-30-44(45)46)64(57,58)43-28-16-9-17-29-43)63-49-47(56)48(59-33-21-5-3-4-20-32-53-39(2)55)50(60-35-40-22-10-6-11-23-40)52(62-37-42-26-14-8-15-27-42)51(49)61-36-41-24-12-7-13-25-41/h6-19,22-31,34,38,47-52,56H,3-5,20-21,32-33,35-37H2,1-2H3,(H,53,55)
InChIKeyCCHYFUQLCARWFG-UHFFFAOYSA-N
XLogP8.93
TPSA134.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.12
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-[3-[1-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide?
The IUPAC name of N-[7-[3-[1-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide (CID 18970847) is N-[7-[3-[1-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide.
What is the SMILES notation for N-[7-[3-[1-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide?
The canonical SMILES for N-[7-[3-[1-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide is CC(=O)NCCCCCCCOC1C(O)C(OC(C)c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of N-[7-[3-[1-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide?
The InChIKey is CCHYFUQLCARWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N2O9S/c1-38(45-34-54(46-31-19-18-30-44(45)46)64(57,58)43-28-16-9-17-29-43)63-49-47(56)48(59-33-21-5-3-4-20-32-53-39(2)55)50(60-35-40-22-10-6-11-23-40)52(62-37-42-26-14-8-15-27-42)51(49)61-36-41-24-12-7-13-25-41/h6-19,22-31,34,38,47-52,56H,3-5,20-21,32-33,35-37H2,1-2H3,(H,53,55).
What are the key properties of N-[7-[3-[1-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide?
N-[7-[3-[1-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide has a molecular weight of 889.12 g/mol, XLogP of 8.93, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[3-[1-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-2-hydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyheptyl]acetamide is sourced from PubChem (CID 18970847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).