[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 4-(4-methoxyphenyl)-1-methylpyrazole-5-carboxylate

C32H38N2O7 — CID 57411567

IUPAC[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 4-(4-methoxyphenyl)-1-methylpyrazole-5-carboxylate
SMILESCOc1ccc(-c2cnn(C)c2C(=O)O[C@H]2C(C)=C[C@]34C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]23O)[C@H]2[C@@H](C[C@H]4C)C2(C)C)cc1
InChIInChI=1S/C32H38N2O7/c1-16-13-31-17(2)11-23-24(30(23,3)4)21(27(31)37)12-19(15-35)26(36)32(31,39)28(16)41-29(38)25-22(14-33-34(25)5)18-7-9-20(40-6)10-8-18/h7-10,12-14,17,21,23-24,26,28,35-36,39H,11,15H2,1-6H3/t17-,21+,23-,24+,26-,28+,31+,32+/m1/s1
InChIKeyZPYNZMQTMDEWQL-CWPILBMNSA-N
MW562.66 g/mol
LogP3.09
Rot. Bonds5

About [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 4-(4-methoxyphenyl)-1-methylpyrazole-5-carboxylate

[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 4-(4-methoxyphenyl)-1-methylpyrazole-5-carboxylate (PubChem CID 57411567) has the molecular formula C32H38N2O7 and a molecular weight of 562.66 g/mol. Its IUPAC name is [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 4-(4-methoxyphenyl)-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 4-(4-methoxyphenyl)-1-methylpyrazole-5-carboxylate
PubChem CID57411567
Molecular FormulaC32H38N2O7
Molecular Weight562.66 g/mol
Exact Mass562.27
IUPAC Name[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 4-(4-methoxyphenyl)-1-methylpyrazole-5-carboxylate
SMILESCOc1ccc(-c2cnn(C)c2C(=O)O[C@H]2C(C)=C[C@]34C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]23O)[C@H]2[C@@H](C[C@H]4C)C2(C)C)cc1
InChIInChI=1S/C32H38N2O7/c1-16-13-31-17(2)11-23-24(30(23,3)4)21(27(31)37)12-19(15-35)26(36)32(31,39)28(16)41-29(38)25-22(14-33-34(25)5)18-7-9-20(40-6)10-8-18/h7-10,12-14,17,21,23-24,26,28,35-36,39H,11,15H2,1-6H3/t17-,21+,23-,24+,26-,28+,31+,32+/m1/s1
InChIKeyZPYNZMQTMDEWQL-CWPILBMNSA-N
XLogP3.09
TPSA131.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.66
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 4-(4-methoxyphenyl)-1-methylpyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 4-(4-methoxyphenyl)-1-methylpyrazole-5-carboxylate?
The IUPAC name of [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 4-(4-methoxyphenyl)-1-methylpyrazole-5-carboxylate (CID 57411567) is [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 4-(4-methoxyphenyl)-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 4-(4-methoxyphenyl)-1-methylpyrazole-5-carboxylate?
The canonical SMILES for [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 4-(4-methoxyphenyl)-1-methylpyrazole-5-carboxylate is COc1ccc(-c2cnn(C)c2C(=O)O[C@H]2C(C)=C[C@]34C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]23O)[C@H]2[C@@H](C[C@H]4C)C2(C)C)cc1.
What is the InChIKey of [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 4-(4-methoxyphenyl)-1-methylpyrazole-5-carboxylate?
The InChIKey is ZPYNZMQTMDEWQL-CWPILBMNSA-N. The full InChI is InChI=1S/C32H38N2O7/c1-16-13-31-17(2)11-23-24(30(23,3)4)21(27(31)37)12-19(15-35)26(36)32(31,39)28(16)41-29(38)25-22(14-33-34(25)5)18-7-9-20(40-6)10-8-18/h7-10,12-14,17,21,23-24,26,28,35-36,39H,11,15H2,1-6H3/t17-,21+,23-,24+,26-,28+,31+,32+/m1/s1.
What are the key properties of [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 4-(4-methoxyphenyl)-1-methylpyrazole-5-carboxylate?
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 4-(4-methoxyphenyl)-1-methylpyrazole-5-carboxylate has a molecular weight of 562.66 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 4-(4-methoxyphenyl)-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 57411567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).