(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-(3-benzoylphenyl)propanoate

C36H36O8 — CID 86567159

IUPAC(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-(3-benzoylphenyl)propanoate
SMILESCC(C(=O)OC1C2(C(C)C)OC2C2OC23C2(C)CCC4=C(COC4=O)C2CC2OC213)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C36H36O8/c1-18(2)34-28(43-34)29-36(44-29)33(4)14-13-23-24(17-40-31(23)39)25(33)16-26-35(36,42-26)32(34)41-30(38)19(3)21-11-8-12-22(15-21)27(37)20-9-6-5-7-10-20/h5-12,15,18-19,25-26,28-29,32H,13-14,16-17H2,1-4H3
InChIKeyHGCFWHMCSDCGIH-UHFFFAOYSA-N
MW596.68 g/mol
LogP4.69
Rot. Bonds6

About (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-(3-benzoylphenyl)propanoate

(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-(3-benzoylphenyl)propanoate (PubChem CID 86567159) has the molecular formula C36H36O8 and a molecular weight of 596.68 g/mol. Its IUPAC name is (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-(3-benzoylphenyl)propanoate.

Molecular Properties

Compound Name(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-(3-benzoylphenyl)propanoate
PubChem CID86567159
Molecular FormulaC36H36O8
Molecular Weight596.68 g/mol
Exact Mass596.24
IUPAC Name(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-(3-benzoylphenyl)propanoate
SMILESCC(C(=O)OC1C2(C(C)C)OC2C2OC23C2(C)CCC4=C(COC4=O)C2CC2OC213)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C36H36O8/c1-18(2)34-28(43-34)29-36(44-29)33(4)14-13-23-24(17-40-31(23)39)25(33)16-26-35(36,42-26)32(34)41-30(38)19(3)21-11-8-12-22(15-21)27(37)20-9-6-5-7-10-20/h5-12,15,18-19,25-26,28-29,32H,13-14,16-17H2,1-4H3
InChIKeyHGCFWHMCSDCGIH-UHFFFAOYSA-N
XLogP4.69
TPSA107.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.68
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-(3-benzoylphenyl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-(3-benzoylphenyl)propanoate?
The IUPAC name of (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-(3-benzoylphenyl)propanoate (CID 86567159) is (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-(3-benzoylphenyl)propanoate.
What is the SMILES notation for (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-(3-benzoylphenyl)propanoate?
The canonical SMILES for (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-(3-benzoylphenyl)propanoate is CC(C(=O)OC1C2(C(C)C)OC2C2OC23C2(C)CCC4=C(COC4=O)C2CC2OC213)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-(3-benzoylphenyl)propanoate?
The InChIKey is HGCFWHMCSDCGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36O8/c1-18(2)34-28(43-34)29-36(44-29)33(4)14-13-23-24(17-40-31(23)39)25(33)16-26-35(36,42-26)32(34)41-30(38)19(3)21-11-8-12-22(15-21)27(37)20-9-6-5-7-10-20/h5-12,15,18-19,25-26,28-29,32H,13-14,16-17H2,1-4H3.
What are the key properties of (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-(3-benzoylphenyl)propanoate?
(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-(3-benzoylphenyl)propanoate has a molecular weight of 596.68 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-(3-benzoylphenyl)propanoate is sourced from PubChem (CID 86567159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).