[(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] 1,5-dimethyl-3-phenylpyrazole-4-carboxylate

C32H38N2O6 — CID 57411685

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] 1,5-dimethyl-3-phenylpyrazole-4-carboxylate
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(-c2ccccc2)nn(C)c1C)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C32H38N2O6/c1-16-14-31-17(2)12-22-24(30(22,4)5)21(27(31)37)13-20(15-35)26(36)32(31,39)28(16)40-29(38)23-18(3)34(6)33-25(23)19-10-8-7-9-11-19/h7-11,13-14,17,21-22,24,26,28,35-36,39H,12,15H2,1-6H3/t17-,21+,22-,24+,26-,28+,31+,32+/m1/s1
InChIKeyMJLCVYXLOFDAJZ-BRYKSGSVSA-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] 1,5-dimethyl-3-phenylpyrazole-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] 1,5-dimethyl-3-phenylpyrazole-4-carboxylate (PubChem CID 57411685) 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] 1,5-dimethyl-3-phenylpyrazole-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] 1,5-dimethyl-3-phenylpyrazole-4-carboxylate
PubChem CID57411685
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] 1,5-dimethyl-3-phenylpyrazole-4-carboxylate
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(-c2ccccc2)nn(C)c1C)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C32H38N2O6/c1-16-14-31-17(2)12-22-24(30(22,4)5)21(27(31)37)13-20(15-35)26(36)32(31,39)28(16)40-29(38)23-18(3)34(6)33-25(23)19-10-8-7-9-11-19/h7-11,13-14,17,21-22,24,26,28,35-36,39H,12,15H2,1-6H3/t17-,21+,22-,24+,26-,28+,31+,32+/m1/s1
InChIKeyMJLCVYXLOFDAJZ-BRYKSGSVSA-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] 1,5-dimethyl-3-phenylpyrazole-4-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] 1,5-dimethyl-3-phenylpyrazole-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] 1,5-dimethyl-3-phenylpyrazole-4-carboxylate (CID 57411685) 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] 1,5-dimethyl-3-phenylpyrazole-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] 1,5-dimethyl-3-phenylpyrazole-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] 1,5-dimethyl-3-phenylpyrazole-4-carboxylate is CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(-c2ccccc2)nn(C)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] 1,5-dimethyl-3-phenylpyrazole-4-carboxylate?
The InChIKey is MJLCVYXLOFDAJZ-BRYKSGSVSA-N. The full InChI is InChI=1S/C32H38N2O6/c1-16-14-31-17(2)12-22-24(30(22,4)5)21(27(31)37)13-20(15-35)26(36)32(31,39)28(16)40-29(38)23-18(3)34(6)33-25(23)19-10-8-7-9-11-19/h7-11,13-14,17,21-22,24,26,28,35-36,39H,12,15H2,1-6H3/t17-,21+,22-,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] 1,5-dimethyl-3-phenylpyrazole-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] 1,5-dimethyl-3-phenylpyrazole-4-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] 1,5-dimethyl-3-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 57411685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).