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

C41H60O13 — CID 11274239

IUPAC[(1S,3E,5S,9S,11S,15R,19R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-phenyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)C[C@H](O)CCO[C@H](c3ccccc3)C[C@@H]3CCO[C@H](/C=C\C(C)(C)[C@]1(O)O2)O3
InChIInChI=1S/C41H60O13/c1-5-6-7-8-12-15-35(44)53-39-29(23-36(45)48-4)22-32-25-33(27-42)51-37(46)24-30(43)17-20-49-34(28-13-10-9-11-14-28)26-31-18-21-50-38(52-31)16-19-40(2,3)41(39,47)54-32/h9-11,13-14,16,19,23,30-34,38-39,42-43,47H,5-8,12,15,17-18,20-22,24-27H2,1-4H3/b19-16-,29-23+/t30-,31+,32+,33-,34+,38+,39+,41-/m1/s1
InChIKeyRJQUTQDJLQDJKQ-HDCBDTLOSA-N
MW760.92 g/mol
LogP5.15
Rot. Bonds10

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

[(1S,3E,5S,9S,11S,15R,19R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-phenyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate (PubChem CID 11274239) has the molecular formula C41H60O13 and a molecular weight of 760.92 g/mol. Its IUPAC name is [(1S,3E,5S,9S,11S,15R,19R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-phenyl-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,19R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-phenyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
PubChem CID11274239
Molecular FormulaC41H60O13
Molecular Weight760.92 g/mol
Exact Mass760.40
IUPAC Name[(1S,3E,5S,9S,11S,15R,19R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-phenyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)C[C@H](O)CCO[C@H](c3ccccc3)C[C@@H]3CCO[C@H](/C=C\C(C)(C)[C@]1(O)O2)O3
InChIInChI=1S/C41H60O13/c1-5-6-7-8-12-15-35(44)53-39-29(23-36(45)48-4)22-32-25-33(27-42)51-37(46)24-30(43)17-20-49-34(28-13-10-9-11-14-28)26-31-18-21-50-38(52-31)16-19-40(2,3)41(39,47)54-32/h9-11,13-14,16,19,23,30-34,38-39,42-43,47H,5-8,12,15,17-18,20-22,24-27H2,1-4H3/b19-16-,29-23+/t30-,31+,32+,33-,34+,38+,39+,41-/m1/s1
InChIKeyRJQUTQDJLQDJKQ-HDCBDTLOSA-N
XLogP5.15
TPSA176.51 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.92
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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'}

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3E,5S,9S,11S,15R,19R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-phenyl-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,19R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-phenyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate (CID 11274239) is [(1S,3E,5S,9S,11S,15R,19R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-phenyl-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,19R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-phenyl-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,19R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-phenyl-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]2C[C@H](CO)OC(=O)C[C@H](O)CCO[C@H](c3ccccc3)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,19R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-phenyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate?
The InChIKey is RJQUTQDJLQDJKQ-HDCBDTLOSA-N. The full InChI is InChI=1S/C41H60O13/c1-5-6-7-8-12-15-35(44)53-39-29(23-36(45)48-4)22-32-25-33(27-42)51-37(46)24-30(43)17-20-49-34(28-13-10-9-11-14-28)26-31-18-21-50-38(52-31)16-19-40(2,3)41(39,47)54-32/h9-11,13-14,16,19,23,30-34,38-39,42-43,47H,5-8,12,15,17-18,20-22,24-27H2,1-4H3/b19-16-,29-23+/t30-,31+,32+,33-,34+,38+,39+,41-/m1/s1.
What are the key properties of [(1S,3E,5S,9S,11S,15R,19R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-phenyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate?
[(1S,3E,5S,9S,11S,15R,19R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-phenyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate has a molecular weight of 760.92 g/mol, XLogP of 5.15, 10 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,19R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-phenyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate is sourced from PubChem (CID 11274239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).