[(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] 2-methylimidazo[1,2-a]pyridine-3-carboxylate

C29H34N2O6 — CID 57410991

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] 2-methylimidazo[1,2-a]pyridine-3-carboxylate
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(C)nc2ccccn12)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C29H34N2O6/c1-14-12-28-15(2)10-19-21(27(19,4)5)18(24(28)34)11-17(13-32)23(33)29(28,36)25(14)37-26(35)22-16(3)30-20-8-6-7-9-31(20)22/h6-9,11-12,15,18-19,21,23,25,32-33,36H,10,13H2,1-5H3/t15-,18+,19-,21+,23-,25+,28+,29+/m1/s1
InChIKeyIKOGHYDWDXPADU-ONQVPUQWSA-N
MW506.60 g/mol
LogP2.64
Rot. Bonds3

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] 2-methylimidazo[1,2-a]pyridine-3-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] 2-methylimidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 57410991) has the molecular formula C29H34N2O6 and a molecular weight of 506.60 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] 2-methylimidazo[1,2-a]pyridine-3-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] 2-methylimidazo[1,2-a]pyridine-3-carboxylate
PubChem CID57410991
Molecular FormulaC29H34N2O6
Molecular Weight506.60 g/mol
Exact Mass506.24
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] 2-methylimidazo[1,2-a]pyridine-3-carboxylate
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(C)nc2ccccn12)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C29H34N2O6/c1-14-12-28-15(2)10-19-21(27(19,4)5)18(24(28)34)11-17(13-32)23(33)29(28,36)25(14)37-26(35)22-16(3)30-20-8-6-7-9-31(20)22/h6-9,11-12,15,18-19,21,23,25,32-33,36H,10,13H2,1-5H3/t15-,18+,19-,21+,23-,25+,28+,29+/m1/s1
InChIKeyIKOGHYDWDXPADU-ONQVPUQWSA-N
XLogP2.64
TPSA121.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 52.64
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] 2-methylimidazo[1,2-a]pyridine-3-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] 2-methylimidazo[1,2-a]pyridine-3-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] 2-methylimidazo[1,2-a]pyridine-3-carboxylate (CID 57410991) 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] 2-methylimidazo[1,2-a]pyridine-3-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] 2-methylimidazo[1,2-a]pyridine-3-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] 2-methylimidazo[1,2-a]pyridine-3-carboxylate is CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(C)nc2ccccn12)[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] 2-methylimidazo[1,2-a]pyridine-3-carboxylate?
The InChIKey is IKOGHYDWDXPADU-ONQVPUQWSA-N. The full InChI is InChI=1S/C29H34N2O6/c1-14-12-28-15(2)10-19-21(27(19,4)5)18(24(28)34)11-17(13-32)23(33)29(28,36)25(14)37-26(35)22-16(3)30-20-8-6-7-9-31(20)22/h6-9,11-12,15,18-19,21,23,25,32-33,36H,10,13H2,1-5H3/t15-,18+,19-,21+,23-,25+,28+,29+/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] 2-methylimidazo[1,2-a]pyridine-3-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] 2-methylimidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 506.60 g/mol, XLogP of 2.64, 3 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] 2-methylimidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 57410991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).