[(1R,3S,7S,8R,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] acetate

C32H44O8 — CID 42622625

About [(1R,3S,7S,8R,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] acetate

[(1R,3S,7S,8R,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] acetate (PubChem CID 42622625) has the molecular formula C32H44O8 and a molecular weight of 556.70 g/mol. Its IUPAC name is [(1R,3S,7S,8R,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3S,7S,8R,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] acetate
• PubChem CID: 42622625
• Molecular Formula: C32H44O8
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.30
• IUPAC Name: [(1R,3S,7S,8R,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] acetate
• SMILES: C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C[C@H]3O[C@H]3[C@@H](OC(C)=O)C1)O2
• InChI: InChI=1S/C32H44O8/c1-20-13-14-36-25(16-20)11-12-27(34)28-19-30-32(40-30)29(37-23(4)33)18-22(3)15-21(2)17-26-9-5-7-24(38-26)8-6-10-31(35)39-28/h5-7,10-13,21,24-30,32,34H,3,8-9,14-19H2,1-2,4H3/b10-6-,12-11+/t21-,24-,25+,26-,27-,28-,29-,30+,32-/m0/s1
• InChIKey: PWKICGKYECVMNS-GOHXBZIYSA-N
• XLogP: 4.68
• TPSA: 103.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,7S,8R,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] acetate?

The IUPAC name of [(1R,3S,7S,8R,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] acetate (CID 42622625) is [(1R,3S,7S,8R,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] acetate.

What is the SMILES notation for [(1R,3S,7S,8R,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] acetate?

The canonical SMILES for [(1R,3S,7S,8R,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] acetate is C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C[C@H]3O[C@H]3[C@@H](OC(C)=O)C1)O2.

What is the InChIKey of [(1R,3S,7S,8R,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] acetate?

The InChIKey is PWKICGKYECVMNS-GOHXBZIYSA-N. The full InChI is InChI=1S/C32H44O8/c1-20-13-14-36-25(16-20)11-12-27(34)28-19-30-32(40-30)29(37-23(4)33)18-22(3)15-21(2)17-26-9-5-7-24(38-26)8-6-10-31(35)39-28/h5-7,10-13,21,24-30,32,34H,3,8-9,14-19H2,1-2,4H3/b10-6-,12-11+/t21-,24-,25+,26-,27-,28-,29-,30+,32-/m0/s1.

What are the key properties of [(1R,3S,7S,8R,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] acetate?

[(1R,3S,7S,8R,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] acetate has a molecular weight of 556.70 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,7S,8R,10R,12S,15E,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] acetate is sourced from PubChem (CID 42622625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).