[(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-benzyl-3,5-dimethylpyrazole-4-carboxylate

C33H40N2O6 — CID 57411684

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-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(C)nn(Cc2ccccc2)c1C)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C33H40N2O6/c1-17-14-32-18(2)12-24-26(31(24,5)6)23(28(32)38)13-22(16-36)27(37)33(32,40)29(17)41-30(39)25-19(3)34-35(20(25)4)15-21-10-8-7-9-11-21/h7-11,13-14,18,23-24,26-27,29,36-37,40H,12,15-16H2,1-6H3/t18-,23+,24-,26+,27-,29+,32+,33+/m1/s1
InChIKeyCDRFGYYDYNFVDA-VZBHXHBESA-N
MW560.69 g/mol
LogP3.54
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] 1-benzyl-3,5-dimethylpyrazole-4-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-benzyl-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 57411684) has the molecular formula C33H40N2O6 and a molecular weight of 560.69 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-benzyl-3,5-dimethylpyrazole-4-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-benzyl-3,5-dimethylpyrazole-4-carboxylate
PubChem CID57411684
Molecular FormulaC33H40N2O6
Molecular Weight560.69 g/mol
Exact Mass560.29
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-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(C)nn(Cc2ccccc2)c1C)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C33H40N2O6/c1-17-14-32-18(2)12-24-26(31(24,5)6)23(28(32)38)13-22(16-36)27(37)33(32,40)29(17)41-30(39)25-19(3)34-35(20(25)4)15-21-10-8-7-9-11-21/h7-11,13-14,18,23-24,26-27,29,36-37,40H,12,15-16H2,1-6H3/t18-,23+,24-,26+,27-,29+,32+,33+/m1/s1
InChIKeyCDRFGYYDYNFVDA-VZBHXHBESA-N
XLogP3.54
TPSA121.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.69
LogP ≤ 53.54
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-benzyl-3,5-dimethylpyrazole-4-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] 1-benzyl-3,5-dimethylpyrazole-4-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-benzyl-3,5-dimethylpyrazole-4-carboxylate (CID 57411684) 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-benzyl-3,5-dimethylpyrazole-4-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-benzyl-3,5-dimethylpyrazole-4-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-benzyl-3,5-dimethylpyrazole-4-carboxylate is CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(C)nn(Cc2ccccc2)c1C)[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-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is CDRFGYYDYNFVDA-VZBHXHBESA-N. The full InChI is InChI=1S/C33H40N2O6/c1-17-14-32-18(2)12-24-26(31(24,5)6)23(28(32)38)13-22(16-36)27(37)33(32,40)29(17)41-30(39)25-19(3)34-35(20(25)4)15-21-10-8-7-9-11-21/h7-11,13-14,18,23-24,26-27,29,36-37,40H,12,15-16H2,1-6H3/t18-,23+,24-,26+,27-,29+,32+,33+/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-benzyl-3,5-dimethylpyrazole-4-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-benzyl-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 560.69 g/mol, XLogP of 3.54, 5 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-benzyl-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 57411684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).