cyclohexanol;5-[(4-cyclohexyltriazol-1-yl)methyl]-6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid;ethane;formaldehyde;methanamine;2-(4-phenyltriazol-1-yl)acetamide

C47H73N9O9 — CID 170616184

IUPACcyclohexanol;5-[(4-cyclohexyltriazol-1-yl)methyl]-6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid;ethane;formaldehyde;methanamine;2-(4-phenyltriazol-1-yl)acetamide
SMILESC=O.CC.CN.Cc1cc(C(=O)NCC(O)CC2OC(C(=O)O)CCC2Cn2cc(C3CCCCC3)nn2)cc(C)c1O.NC(=O)Cn1cc(-c2ccccc2)nn1.OC1CCCCC1
InChIInChI=1S/C27H38N4O6.C10H10N4O.C6H12O.C2H6.CH5N.CH2O/c1-16-10-20(11-17(2)25(16)33)26(34)28-13-21(32)12-24-19(8-9-23(37-24)27(35)36)14-31-15-22(29-30-31)18-6-4-3-5-7-18;11-10(15)7-14-6-9(12-13-14)8-4-2-1-3-5-8;7-6-4-2-1-3-5-6;3*1-2/h10-11,15,18-19,21,23-24,32-33H,3-9,12-14H2,1-2H3,(H,28,34)(H,35,36);1-6H,7H2,(H2,11,15);6-7H,1-5H2;1-2H3;2H2,1H3;1H2
InChIKeyMBZOMHJDWWJJKR-UHFFFAOYSA-N
MW908.15 g/mol
LogP5.24
Rot. Bonds12

About cyclohexanol;5-[(4-cyclohexyltriazol-1-yl)methyl]-6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid;ethane;formaldehyde;methanamine;2-(4-phenyltriazol-1-yl)acetamide

cyclohexanol;5-[(4-cyclohexyltriazol-1-yl)methyl]-6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid;ethane;formaldehyde;methanamine;2-(4-phenyltriazol-1-yl)acetamide (PubChem CID 170616184) has the molecular formula C47H73N9O9 and a molecular weight of 908.15 g/mol. Its IUPAC name is cyclohexanol;5-[(4-cyclohexyltriazol-1-yl)methyl]-6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid;ethane;formaldehyde;methanamine;2-(4-phenyltriazol-1-yl)acetamide.

Molecular Properties

Compound Namecyclohexanol;5-[(4-cyclohexyltriazol-1-yl)methyl]-6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid;ethane;formaldehyde;methanamine;2-(4-phenyltriazol-1-yl)acetamide
PubChem CID170616184
Molecular FormulaC47H73N9O9
Molecular Weight908.15 g/mol
Exact Mass907.55
IUPAC Namecyclohexanol;5-[(4-cyclohexyltriazol-1-yl)methyl]-6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid;ethane;formaldehyde;methanamine;2-(4-phenyltriazol-1-yl)acetamide
SMILESC=O.CC.CN.Cc1cc(C(=O)NCC(O)CC2OC(C(=O)O)CCC2Cn2cc(C3CCCCC3)nn2)cc(C)c1O.NC(=O)Cn1cc(-c2ccccc2)nn1.OC1CCCCC1
InChIInChI=1S/C27H38N4O6.C10H10N4O.C6H12O.C2H6.CH5N.CH2O/c1-16-10-20(11-17(2)25(16)33)26(34)28-13-21(32)12-24-19(8-9-23(37-24)27(35)36)14-31-15-22(29-30-31)18-6-4-3-5-7-18;11-10(15)7-14-6-9(12-13-14)8-4-2-1-3-5-8;7-6-4-2-1-3-5-6;3*1-2/h10-11,15,18-19,21,23-24,32-33H,3-9,12-14H2,1-2H3,(H,28,34)(H,35,36);1-6H,7H2,(H2,11,15);6-7H,1-5H2;1-2H3;2H2,1H3;1H2
InChIKeyMBZOMHJDWWJJKR-UHFFFAOYSA-N
XLogP5.24
TPSA283.92 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500908.15
LogP ≤ 55.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze cyclohexanol;5-[(4-cyclohexyltriazol-1-yl)methyl]-6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid;ethane;formaldehyde;methanamine;2-(4-phenyltriazol-1-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexanol;5-[(4-cyclohexyltriazol-1-yl)methyl]-6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid;ethane;formaldehyde;methanamine;2-(4-phenyltriazol-1-yl)acetamide?
The IUPAC name of cyclohexanol;5-[(4-cyclohexyltriazol-1-yl)methyl]-6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid;ethane;formaldehyde;methanamine;2-(4-phenyltriazol-1-yl)acetamide (CID 170616184) is cyclohexanol;5-[(4-cyclohexyltriazol-1-yl)methyl]-6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid;ethane;formaldehyde;methanamine;2-(4-phenyltriazol-1-yl)acetamide.
What is the SMILES notation for cyclohexanol;5-[(4-cyclohexyltriazol-1-yl)methyl]-6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid;ethane;formaldehyde;methanamine;2-(4-phenyltriazol-1-yl)acetamide?
The canonical SMILES for cyclohexanol;5-[(4-cyclohexyltriazol-1-yl)methyl]-6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid;ethane;formaldehyde;methanamine;2-(4-phenyltriazol-1-yl)acetamide is C=O.CC.CN.Cc1cc(C(=O)NCC(O)CC2OC(C(=O)O)CCC2Cn2cc(C3CCCCC3)nn2)cc(C)c1O.NC(=O)Cn1cc(-c2ccccc2)nn1.OC1CCCCC1.
What is the InChIKey of cyclohexanol;5-[(4-cyclohexyltriazol-1-yl)methyl]-6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid;ethane;formaldehyde;methanamine;2-(4-phenyltriazol-1-yl)acetamide?
The InChIKey is MBZOMHJDWWJJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O6.C10H10N4O.C6H12O.C2H6.CH5N.CH2O/c1-16-10-20(11-17(2)25(16)33)26(34)28-13-21(32)12-24-19(8-9-23(37-24)27(35)36)14-31-15-22(29-30-31)18-6-4-3-5-7-18;11-10(15)7-14-6-9(12-13-14)8-4-2-1-3-5-8;7-6-4-2-1-3-5-6;3*1-2/h10-11,15,18-19,21,23-24,32-33H,3-9,12-14H2,1-2H3,(H,28,34)(H,35,36);1-6H,7H2,(H2,11,15);6-7H,1-5H2;1-2H3;2H2,1H3;1H2.
What are the key properties of cyclohexanol;5-[(4-cyclohexyltriazol-1-yl)methyl]-6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid;ethane;formaldehyde;methanamine;2-(4-phenyltriazol-1-yl)acetamide?
cyclohexanol;5-[(4-cyclohexyltriazol-1-yl)methyl]-6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid;ethane;formaldehyde;methanamine;2-(4-phenyltriazol-1-yl)acetamide has a molecular weight of 908.15 g/mol, XLogP of 5.24, 12 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanol;5-[(4-cyclohexyltriazol-1-yl)methyl]-6-[2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid;ethane;formaldehyde;methanamine;2-(4-phenyltriazol-1-yl)acetamide is sourced from PubChem (CID 170616184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).