[(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 2-methylimidazo[1,2-a]pyridine-3-carboxylate

C32H38N2O6 — CID 130235204

IUPAC[(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 2-methylimidazo[1,2-a]pyridine-3-carboxylate
SMILESCC1=CC23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)c1c(C)nc2ccccn12)[C@H]1[C@@H](CC3C)C1(C)C
InChIInChI=1S/C32H38N2O6/c1-16-14-31-17(2)12-21-23(29(21,4)5)20(25(31)35)13-19-15-38-30(6,7)40-27(19)32(31,37)26(16)39-28(36)24-18(3)33-22-10-8-9-11-34(22)24/h8-11,13-14,17,20-21,23,26-27,37H,12,15H2,1-7H3/t17?,20-,21+,23-,26-,27+,31?,32+/m0/s1
InChIKeyKNDOVFGHKMAUEO-KLABSEGTSA-N
MW546.66 g/mol
LogP4.43
Rot. Bonds2

About [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 2-methylimidazo[1,2-a]pyridine-3-carboxylate

[(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 2-methylimidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 130235204) has the molecular formula C32H38N2O6 and a molecular weight of 546.66 g/mol. Its IUPAC name is [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 2-methylimidazo[1,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Name[(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 2-methylimidazo[1,2-a]pyridine-3-carboxylate
PubChem CID130235204
Molecular FormulaC32H38N2O6
Molecular Weight546.66 g/mol
Exact Mass546.27
IUPAC Name[(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 2-methylimidazo[1,2-a]pyridine-3-carboxylate
SMILESCC1=CC23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)c1c(C)nc2ccccn12)[C@H]1[C@@H](CC3C)C1(C)C
InChIInChI=1S/C32H38N2O6/c1-16-14-31-17(2)12-21-23(29(21,4)5)20(25(31)35)13-19-15-38-30(6,7)40-27(19)32(31,37)26(16)39-28(36)24-18(3)33-22-10-8-9-11-34(22)24/h8-11,13-14,17,20-21,23,26-27,37H,12,15H2,1-7H3/t17?,20-,21+,23-,26-,27+,31?,32+/m0/s1
InChIKeyKNDOVFGHKMAUEO-KLABSEGTSA-N
XLogP4.43
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 2-methylimidazo[1,2-a]pyridine-3-carboxylate with MolForge

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Related Compounds

[(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] 3-phenylimidazole-4-carboxylate
CID 57410495
[(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
[(1S,4S,5S,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 2-methylimidazo[1,2-a]pyridine-3-carboxylate
CID 117634337
[(1S,4S,5S,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate
CID 117634401
(5,20-Dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.6.1.01,5.06,11.014,16]icosa-2,11-dien-4-yl) 3-phenylimidazole-4-carboxylate
CID 123252154
[(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate
CID 130235194
[(4S,5S,6R,13S,15S)-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-18-oxo-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-4-yl] 3-phenylimidazole-4-carboxylate
CID 130235195
[(4S,5S,6R,9S,10R,12R)-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 130235265
[(4S,5S,6R,9S,10R,12R)-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] 3-phenylimidazole-4-carboxylate
CID 130235313
[(1R,4S,5S,6R,9S,10R,12R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylimidazo[1,2-a]pyridine-3-carboxylate
CID 130293475
[(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 2-methylimidazo[1,2-a]pyridine-3-carboxylate
CID 130293628
(13,16-Diamino-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) 2-methylimidazo[1,2-a]pyridine-3-carboxylate
CID 132237433

Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 2-methylimidazo[1,2-a]pyridine-3-carboxylate?
The IUPAC name of [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 2-methylimidazo[1,2-a]pyridine-3-carboxylate (CID 130235204) is [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 2-methylimidazo[1,2-a]pyridine-3-carboxylate.
What is the SMILES notation for [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 2-methylimidazo[1,2-a]pyridine-3-carboxylate?
The canonical SMILES for [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 2-methylimidazo[1,2-a]pyridine-3-carboxylate is CC1=CC23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)c1c(C)nc2ccccn12)[C@H]1[C@@H](CC3C)C1(C)C.
What is the InChIKey of [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 2-methylimidazo[1,2-a]pyridine-3-carboxylate?
The InChIKey is KNDOVFGHKMAUEO-KLABSEGTSA-N. The full InChI is InChI=1S/C32H38N2O6/c1-16-14-31-17(2)12-21-23(29(21,4)5)20(25(31)35)13-19-15-38-30(6,7)40-27(19)32(31,37)26(16)39-28(36)24-18(3)33-22-10-8-9-11-34(22)24/h8-11,13-14,17,20-21,23,26-27,37H,12,15H2,1-7H3/t17?,20-,21+,23-,26-,27+,31?,32+/m0/s1.
What are the key properties of [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 2-methylimidazo[1,2-a]pyridine-3-carboxylate?
[(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 2-methylimidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 546.66 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 2-methylimidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 130235204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).