[(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] 1-methyl-4-phenylpyrazole-5-carboxylate

C31H36N2O6 — CID 57411569

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] 1-methyl-4-phenylpyrazole-5-carboxylate
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(-c2ccccc2)cnn1C)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C31H36N2O6/c1-16-13-30-17(2)11-22-23(29(22,3)4)20(26(30)36)12-19(15-34)25(35)31(30,38)27(16)39-28(37)24-21(14-32-33(24)5)18-9-7-6-8-10-18/h6-10,12-14,17,20,22-23,25,27,34-35,38H,11,15H2,1-5H3/t17-,20+,22-,23+,25-,27+,30+,31+/m1/s1
InChIKeyPDGNKZZHDFORMR-UZWNADDBSA-N
MW532.64 g/mol
LogP3.08
Rot. Bonds4

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] 1-methyl-4-phenylpyrazole-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] 1-methyl-4-phenylpyrazole-5-carboxylate (PubChem CID 57411569) has the molecular formula C31H36N2O6 and a molecular weight of 532.64 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] 1-methyl-4-phenylpyrazole-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] 1-methyl-4-phenylpyrazole-5-carboxylate
PubChem CID57411569
Molecular FormulaC31H36N2O6
Molecular Weight532.64 g/mol
Exact Mass532.26
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] 1-methyl-4-phenylpyrazole-5-carboxylate
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(-c2ccccc2)cnn1C)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C31H36N2O6/c1-16-13-30-17(2)11-22-23(29(22,3)4)20(26(30)36)12-19(15-34)25(35)31(30,38)27(16)39-28(37)24-21(14-32-33(24)5)18-9-7-6-8-10-18/h6-10,12-14,17,20,22-23,25,27,34-35,38H,11,15H2,1-5H3/t17-,20+,22-,23+,25-,27+,30+,31+/m1/s1
InChIKeyPDGNKZZHDFORMR-UZWNADDBSA-N
XLogP3.08
TPSA121.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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] 1-methyl-4-phenylpyrazole-5-carboxylate with MolForge

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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] 1-methyl-4-phenylpyrazole-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] 1-methyl-4-phenylpyrazole-5-carboxylate (CID 57411569) 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] 1-methyl-4-phenylpyrazole-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] 1-methyl-4-phenylpyrazole-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] 1-methyl-4-phenylpyrazole-5-carboxylate is CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(-c2ccccc2)cnn1C)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
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] 1-methyl-4-phenylpyrazole-5-carboxylate?
The InChIKey is PDGNKZZHDFORMR-UZWNADDBSA-N. The full InChI is InChI=1S/C31H36N2O6/c1-16-13-30-17(2)11-22-23(29(22,3)4)20(26(30)36)12-19(15-34)25(35)31(30,38)27(16)39-28(37)24-21(14-32-33(24)5)18-9-7-6-8-10-18/h6-10,12-14,17,20,22-23,25,27,34-35,38H,11,15H2,1-5H3/t17-,20+,22-,23+,25-,27+,30+,31+/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] 1-methyl-4-phenylpyrazole-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] 1-methyl-4-phenylpyrazole-5-carboxylate has a molecular weight of 532.64 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 8 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] 1-methyl-4-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 57411569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).