[(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] 4-methyl-1,2,5-oxadiazole-3-carboxylate

C24H30N2O7 — CID 57411807

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] 4-methyl-1,2,5-oxadiazole-3-carboxylate
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1nonc1C)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C24H30N2O7/c1-10-8-23-11(2)6-15-16(22(15,4)5)14(19(23)29)7-13(9-27)18(28)24(23,31)20(10)32-21(30)17-12(3)25-33-26-17/h7-8,11,14-16,18,20,27-28,31H,6,9H2,1-5H3/t11-,14+,15-,16+,18-,20+,23+,24+/m1/s1
InChIKeyJTIMBFBIIGEMIO-SCBISHFJSA-N
MW458.51 g/mol
LogP1.37
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] 4-methyl-1,2,5-oxadiazole-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] 4-methyl-1,2,5-oxadiazole-3-carboxylate (PubChem CID 57411807) has the molecular formula C24H30N2O7 and a molecular weight of 458.51 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] 4-methyl-1,2,5-oxadiazole-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] 4-methyl-1,2,5-oxadiazole-3-carboxylate
PubChem CID57411807
Molecular FormulaC24H30N2O7
Molecular Weight458.51 g/mol
Exact Mass458.21
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] 4-methyl-1,2,5-oxadiazole-3-carboxylate
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1nonc1C)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C24H30N2O7/c1-10-8-23-11(2)6-15-16(22(15,4)5)14(19(23)29)7-13(9-27)18(28)24(23,31)20(10)32-21(30)17-12(3)25-33-26-17/h7-8,11,14-16,18,20,27-28,31H,6,9H2,1-5H3/t11-,14+,15-,16+,18-,20+,23+,24+/m1/s1
InChIKeyJTIMBFBIIGEMIO-SCBISHFJSA-N
XLogP1.37
TPSA142.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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] 4-methyl-1,2,5-oxadiazole-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] 4-methyl-1,2,5-oxadiazole-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] 4-methyl-1,2,5-oxadiazole-3-carboxylate (CID 57411807) 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] 4-methyl-1,2,5-oxadiazole-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] 4-methyl-1,2,5-oxadiazole-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] 4-methyl-1,2,5-oxadiazole-3-carboxylate is CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1nonc1C)[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] 4-methyl-1,2,5-oxadiazole-3-carboxylate?
The InChIKey is JTIMBFBIIGEMIO-SCBISHFJSA-N. The full InChI is InChI=1S/C24H30N2O7/c1-10-8-23-11(2)6-15-16(22(15,4)5)14(19(23)29)7-13(9-27)18(28)24(23,31)20(10)32-21(30)17-12(3)25-33-26-17/h7-8,11,14-16,18,20,27-28,31H,6,9H2,1-5H3/t11-,14+,15-,16+,18-,20+,23+,24+/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] 4-methyl-1,2,5-oxadiazole-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] 4-methyl-1,2,5-oxadiazole-3-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 9 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] 4-methyl-1,2,5-oxadiazole-3-carboxylate is sourced from PubChem (CID 57411807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).