[(1S,3E,5S,9S,11S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-(4-phenylphenyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate

C47H64O13 — CID 177430365

About [(1S,3E,5S,9S,11S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-(4-phenylphenyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate

[(1S,3E,5S,9S,11S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-(4-phenylphenyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate (PubChem CID 177430365) has the molecular formula C47H64O13 and a molecular weight of 837.02 g/mol. Its IUPAC name is [(1S,3E,5S,9S,11S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-(4-phenylphenyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate.

Molecular Properties

• Compound Name: [(1S,3E,5S,9S,11S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-(4-phenylphenyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
• PubChem CID: 177430365
• Molecular Formula: C47H64O13
• Molecular Weight: 837.02 g/mol
• Exact Mass: 836.43
• IUPAC Name: [(1S,3E,5S,9S,11S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-(4-phenylphenyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
• SMILES: CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2CC(CO)OC(=O)C[C@H](O)CCO[C@H](c3ccc(-c4ccccc4)cc3)C[C@@H]3CCO[C@H](/C=C\C(C)(C)[C@]1(O)O2)O3
• InChI: InChI=1S/C47H64O13/c1-5-6-7-8-12-15-41(50)59-45-35(27-42(51)54-4)26-38-29-39(31-48)57-43(52)28-36(49)21-24-55-40(34-18-16-33(17-19-34)32-13-10-9-11-14-32)30-37-22-25-56-44(58-37)20-23-46(2,3)47(45,53)60-38/h9-11,13-14,16-20,23,27,36-40,44-45,48-49,53H,5-8,12,15,21-22,24-26,28-31H2,1-4H3/b23-20-,35-27+/t36-,37+,38+,39?,40+,44+,45+,47-/m1/s1
• InChIKey: NQVLLWTYAVEQMO-KBQMSTKNSA-N
• XLogP: 6.81
• TPSA: 176.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.02
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3E,5S,9S,11S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-(4-phenylphenyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate?

The IUPAC name of [(1S,3E,5S,9S,11S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-(4-phenylphenyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate (CID 177430365) is [(1S,3E,5S,9S,11S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-(4-phenylphenyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate.

What is the SMILES notation for [(1S,3E,5S,9S,11S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-(4-phenylphenyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate?

The canonical SMILES for [(1S,3E,5S,9S,11S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-(4-phenylphenyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate is CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2CC(CO)OC(=O)C[C@H](O)CCO[C@H](c3ccc(-c4ccccc4)cc3)C[C@@H]3CCO[C@H](/C=C\C(C)(C)[C@]1(O)O2)O3.

What is the InChIKey of [(1S,3E,5S,9S,11S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-(4-phenylphenyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate?

The InChIKey is NQVLLWTYAVEQMO-KBQMSTKNSA-N. The full InChI is InChI=1S/C47H64O13/c1-5-6-7-8-12-15-41(50)59-45-35(27-42(51)54-4)26-38-29-39(31-48)57-43(52)28-36(49)21-24-55-40(34-18-16-33(17-19-34)32-13-10-9-11-14-32)30-37-22-25-56-44(58-37)20-23-46(2,3)47(45,53)60-38/h9-11,13-14,16-20,23,27,36-40,44-45,48-49,53H,5-8,12,15,21-22,24-26,28-31H2,1-4H3/b23-20-,35-27+/t36-,37+,38+,39?,40+,44+,45+,47-/m1/s1.

What are the key properties of [(1S,3E,5S,9S,11S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-(4-phenylphenyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate?

[(1S,3E,5S,9S,11S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-(4-phenylphenyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate has a molecular weight of 837.02 g/mol, XLogP of 6.81, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3E,5S,9S,11S,15R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-(4-phenylphenyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate is sourced from PubChem (CID 177430365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).