[(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

C32H40N2O6 — CID 130293628

IUPAC[(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
SMILESCC1=C[C@]23C(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](C[C@H]3C)C1(C)C
InChIInChI=1S/C32H40N2O6/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/h8-11,13-14,17,20-21,23,25-27,35,37H,12,15H2,1-7H3/t17-,20+,21-,23+,25?,26+,27-,31+,32-/m1/s1
InChIKeyKXYGBRHGCAVIBM-BAJIMUEJSA-N
MW548.68 g/mol
LogP4.23
Rot. Bonds2

About [(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

[(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 (PubChem CID 130293628) has the molecular formula C32H40N2O6 and a molecular weight of 548.68 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID130293628
Molecular FormulaC32H40N2O6
Molecular Weight548.68 g/mol
Exact Mass548.29
IUPAC Name[(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
SMILESCC1=C[C@]23C(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](C[C@H]3C)C1(C)C
InChIInChI=1S/C32H40N2O6/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/h8-11,13-14,17,20-21,23,25-27,35,37H,12,15H2,1-7H3/t17-,20+,21-,23+,25?,26+,27-,31+,32-/m1/s1
InChIKeyKXYGBRHGCAVIBM-BAJIMUEJSA-N
XLogP4.23
TPSA102.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1=C[C@]23C(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](C[C@H]3C)C1(C)C.
What is the InChIKey of [(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?
The InChIKey is KXYGBRHGCAVIBM-BAJIMUEJSA-N. The full InChI is InChI=1S/C32H40N2O6/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/h8-11,13-14,17,20-21,23,25-27,35,37H,12,15H2,1-7H3/t17-,20+,21-,23+,25?,26+,27-,31+,32-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 548.68 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 130293628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).