[(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-(2-methylphenyl)pyrazole-5-carboxylate

C32H38N2O6 — CID 57411568

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-(2-methylphenyl)pyrazole-5-carboxylate
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(-c2ccccc2C)cnn1C)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C32H38N2O6/c1-16-9-7-8-10-20(16)22-14-33-34(6)25(22)29(38)40-28-17(2)13-31-18(3)11-23-24(30(23,4)5)21(27(31)37)12-19(15-35)26(36)32(28,31)39/h7-10,12-14,18,21,23-24,26,28,35-36,39H,11,15H2,1-6H3/t18-,21+,23-,24+,26-,28+,31+,32+/m1/s1
InChIKeyFLGOWJTXURCQOB-SLWKOCQISA-N
MW546.66 g/mol
LogP3.39
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-(2-methylphenyl)pyrazole-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-(2-methylphenyl)pyrazole-5-carboxylate (PubChem CID 57411568) has the molecular formula C32H38N2O6 and a molecular weight of 546.66 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] 1-methyl-4-(2-methylphenyl)pyrazole-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-(2-methylphenyl)pyrazole-5-carboxylate
PubChem CID57411568
Molecular FormulaC32H38N2O6
Molecular Weight546.66 g/mol
Exact Mass546.27
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] 1-methyl-4-(2-methylphenyl)pyrazole-5-carboxylate
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(-c2ccccc2C)cnn1C)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C32H38N2O6/c1-16-9-7-8-10-20(16)22-14-33-34(6)25(22)29(38)40-28-17(2)13-31-18(3)11-23-24(30(23,4)5)21(27(31)37)12-19(15-35)26(36)32(28,31)39/h7-10,12-14,18,21,23-24,26,28,35-36,39H,11,15H2,1-6H3/t18-,21+,23-,24+,26-,28+,31+,32+/m1/s1
InChIKeyFLGOWJTXURCQOB-SLWKOCQISA-N
XLogP3.39
TPSA121.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 53.39
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-(2-methylphenyl)pyrazole-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-(2-methylphenyl)pyrazole-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-(2-methylphenyl)pyrazole-5-carboxylate (CID 57411568) 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-(2-methylphenyl)pyrazole-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-(2-methylphenyl)pyrazole-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-(2-methylphenyl)pyrazole-5-carboxylate is CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(-c2ccccc2C)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-(2-methylphenyl)pyrazole-5-carboxylate?
The InChIKey is FLGOWJTXURCQOB-SLWKOCQISA-N. The full InChI is InChI=1S/C32H38N2O6/c1-16-9-7-8-10-20(16)22-14-33-34(6)25(22)29(38)40-28-17(2)13-31-18(3)11-23-24(30(23,4)5)21(27(31)37)12-19(15-35)26(36)32(28,31)39/h7-10,12-14,18,21,23-24,26,28,35-36,39H,11,15H2,1-6H3/t18-,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] 1-methyl-4-(2-methylphenyl)pyrazole-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-(2-methylphenyl)pyrazole-5-carboxylate has a molecular weight of 546.66 g/mol, XLogP of 3.39, 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-(2-methylphenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 57411568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).