[(1R,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-2,11,17-trien-4-yl] 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate

C29H32F3NO7 — CID 130293669

IUPAC[(1R,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-2,11,17-trien-4-yl] 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-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)noc1C(F)(F)F)[C@H]1[C@@H](C=C3C)C1(C)C
InChIInChI=1S/C29H32F3NO7/c1-12-10-27-13(2)8-17-19(25(17,4)5)16(20(27)34)9-15-11-37-26(6,7)39-22(15)28(27,36)21(12)38-24(35)18-14(3)33-40-23(18)29(30,31)32/h8-10,16-17,19,21-22,36H,11H2,1-7H3/t16-,17+,19-,21-,22+,27-,28+/m0/s1
InChIKeyANDATYHITIRSAS-SFKXPKHLSA-N
MW563.57 g/mol
LogP4.71
Rot. Bonds2

About [(1R,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-2,11,17-trien-4-yl] 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate

[(1R,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-2,11,17-trien-4-yl] 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate (PubChem CID 130293669) has the molecular formula C29H32F3NO7 and a molecular weight of 563.57 g/mol. Its IUPAC name is [(1R,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-2,11,17-trien-4-yl] 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[(1R,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-2,11,17-trien-4-yl] 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate
PubChem CID130293669
Molecular FormulaC29H32F3NO7
Molecular Weight563.57 g/mol
Exact Mass563.21
IUPAC Name[(1R,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-2,11,17-trien-4-yl] 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-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)noc1C(F)(F)F)[C@H]1[C@@H](C=C3C)C1(C)C
InChIInChI=1S/C29H32F3NO7/c1-12-10-27-13(2)8-17-19(25(17,4)5)16(20(27)34)9-15-11-37-26(6,7)39-22(15)28(27,36)21(12)38-24(35)18-14(3)33-40-23(18)29(30,31)32/h8-10,16-17,19,21-22,36H,11H2,1-7H3/t16-,17+,19-,21-,22+,27-,28+/m0/s1
InChIKeyANDATYHITIRSAS-SFKXPKHLSA-N
XLogP4.71
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,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-2,11,17-trien-4-yl] 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,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-2,11,17-trien-4-yl] 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of [(1R,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-2,11,17-trien-4-yl] 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate (CID 130293669) is [(1R,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-2,11,17-trien-4-yl] 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [(1R,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-2,11,17-trien-4-yl] 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for [(1R,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-2,11,17-trien-4-yl] 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-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)noc1C(F)(F)F)[C@H]1[C@@H](C=C3C)C1(C)C.
What is the InChIKey of [(1R,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-2,11,17-trien-4-yl] 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate?
The InChIKey is ANDATYHITIRSAS-SFKXPKHLSA-N. The full InChI is InChI=1S/C29H32F3NO7/c1-12-10-27-13(2)8-17-19(25(17,4)5)16(20(27)34)9-15-11-37-26(6,7)39-22(15)28(27,36)21(12)38-24(35)18-14(3)33-40-23(18)29(30,31)32/h8-10,16-17,19,21-22,36H,11H2,1-7H3/t16-,17+,19-,21-,22+,27-,28+/m0/s1.
What are the key properties of [(1R,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-2,11,17-trien-4-yl] 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate?
[(1R,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-2,11,17-trien-4-yl] 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate has a molecular weight of 563.57 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,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-2,11,17-trien-4-yl] 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 130293669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).