[(1S,4R,6E,9R,12R,13S,15R,16R)-15-(hydroxymethyl)-13-methoxy-4,9-bis(naphthalen-2-ylmethyl)-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate

C46H46O9 — CID 23777060

IUPAC[(1S,4R,6E,9R,12R,13S,15R,16R)-15-(hydroxymethyl)-13-methoxy-4,9-bis(naphthalen-2-ylmethyl)-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)CCc2ccccc2)[C@@H]2OC(=O)[C@@H](Cc3ccc4ccccc4c3)C/C=C/C[C@H](Cc3ccc4ccccc4c3)C(=O)O[C@@H]12
InChIInChI=1S/C46H46O9/c1-51-46-43-42(41(39(29-47)52-46)53-40(48)24-21-30-11-3-2-4-12-30)54-44(49)37(27-31-19-22-33-13-5-7-15-35(33)25-31)17-9-10-18-38(45(50)55-43)28-32-20-23-34-14-6-8-16-36(34)26-32/h2-16,19-20,22-23,25-26,37-39,41-43,46-47H,17-18,21,24,27-29H2,1H3/b10-9+/t37-,38-,39-,41-,42+,43-,46+/m1/s1
InChIKeyMJQRGYQRIJRREV-DMNFFOALSA-N
MW742.87 g/mol
LogP7.09
Rot. Bonds10

About [(1S,4R,6E,9R,12R,13S,15R,16R)-15-(hydroxymethyl)-13-methoxy-4,9-bis(naphthalen-2-ylmethyl)-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate

[(1S,4R,6E,9R,12R,13S,15R,16R)-15-(hydroxymethyl)-13-methoxy-4,9-bis(naphthalen-2-ylmethyl)-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate (PubChem CID 23777060) has the molecular formula C46H46O9 and a molecular weight of 742.87 g/mol. Its IUPAC name is [(1S,4R,6E,9R,12R,13S,15R,16R)-15-(hydroxymethyl)-13-methoxy-4,9-bis(naphthalen-2-ylmethyl)-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(1S,4R,6E,9R,12R,13S,15R,16R)-15-(hydroxymethyl)-13-methoxy-4,9-bis(naphthalen-2-ylmethyl)-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate
PubChem CID23777060
Molecular FormulaC46H46O9
Molecular Weight742.87 g/mol
Exact Mass742.31
IUPAC Name[(1S,4R,6E,9R,12R,13S,15R,16R)-15-(hydroxymethyl)-13-methoxy-4,9-bis(naphthalen-2-ylmethyl)-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)CCc2ccccc2)[C@@H]2OC(=O)[C@@H](Cc3ccc4ccccc4c3)C/C=C/C[C@H](Cc3ccc4ccccc4c3)C(=O)O[C@@H]12
InChIInChI=1S/C46H46O9/c1-51-46-43-42(41(39(29-47)52-46)53-40(48)24-21-30-11-3-2-4-12-30)54-44(49)37(27-31-19-22-33-13-5-7-15-35(33)25-31)17-9-10-18-38(45(50)55-43)28-32-20-23-34-14-6-8-16-36(34)26-32/h2-16,19-20,22-23,25-26,37-39,41-43,46-47H,17-18,21,24,27-29H2,1H3/b10-9+/t37-,38-,39-,41-,42+,43-,46+/m1/s1
InChIKeyMJQRGYQRIJRREV-DMNFFOALSA-N
XLogP7.09
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.87
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,4R,6E,9R,12R,13S,15R,16R)-15-(hydroxymethyl)-13-methoxy-4,9-bis(naphthalen-2-ylmethyl)-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6E,9R,12R,13S,15R,16R)-15-(hydroxymethyl)-13-methoxy-4,9-bis(naphthalen-2-ylmethyl)-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate?
The IUPAC name of [(1S,4R,6E,9R,12R,13S,15R,16R)-15-(hydroxymethyl)-13-methoxy-4,9-bis(naphthalen-2-ylmethyl)-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate (CID 23777060) is [(1S,4R,6E,9R,12R,13S,15R,16R)-15-(hydroxymethyl)-13-methoxy-4,9-bis(naphthalen-2-ylmethyl)-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate.
What is the SMILES notation for [(1S,4R,6E,9R,12R,13S,15R,16R)-15-(hydroxymethyl)-13-methoxy-4,9-bis(naphthalen-2-ylmethyl)-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate?
The canonical SMILES for [(1S,4R,6E,9R,12R,13S,15R,16R)-15-(hydroxymethyl)-13-methoxy-4,9-bis(naphthalen-2-ylmethyl)-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate is CO[C@H]1O[C@H](CO)[C@@H](OC(=O)CCc2ccccc2)[C@@H]2OC(=O)[C@@H](Cc3ccc4ccccc4c3)C/C=C/C[C@H](Cc3ccc4ccccc4c3)C(=O)O[C@@H]12.
What is the InChIKey of [(1S,4R,6E,9R,12R,13S,15R,16R)-15-(hydroxymethyl)-13-methoxy-4,9-bis(naphthalen-2-ylmethyl)-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate?
The InChIKey is MJQRGYQRIJRREV-DMNFFOALSA-N. The full InChI is InChI=1S/C46H46O9/c1-51-46-43-42(41(39(29-47)52-46)53-40(48)24-21-30-11-3-2-4-12-30)54-44(49)37(27-31-19-22-33-13-5-7-15-35(33)25-31)17-9-10-18-38(45(50)55-43)28-32-20-23-34-14-6-8-16-36(34)26-32/h2-16,19-20,22-23,25-26,37-39,41-43,46-47H,17-18,21,24,27-29H2,1H3/b10-9+/t37-,38-,39-,41-,42+,43-,46+/m1/s1.
What are the key properties of [(1S,4R,6E,9R,12R,13S,15R,16R)-15-(hydroxymethyl)-13-methoxy-4,9-bis(naphthalen-2-ylmethyl)-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate?
[(1S,4R,6E,9R,12R,13S,15R,16R)-15-(hydroxymethyl)-13-methoxy-4,9-bis(naphthalen-2-ylmethyl)-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate has a molecular weight of 742.87 g/mol, XLogP of 7.09, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6E,9R,12R,13S,15R,16R)-15-(hydroxymethyl)-13-methoxy-4,9-bis(naphthalen-2-ylmethyl)-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate is sourced from PubChem (CID 23777060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).