[(E)-[(1S,4S,6S,7R,8R,10S,12R)-1-methyl-7-(methylsulfanylmethoxy)-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] benzoate

C36H38O7S — CID 170123347

IUPAC[(E)-[(1S,4S,6S,7R,8R,10S,12R)-1-methyl-7-(methylsulfanylmethoxy)-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] benzoate
SMILESCSCO[C@@H]1[C@@]2(C(C)C)O[C@H]2CC2[C@]13O[C@H]3C[C@H]1C3=C(CC[C@]21C)C(=O)O/C3=C(/OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C36H38O7S/c1-20(2)35-27(42-35)18-25-34(3)16-15-23-28(24(34)17-26-36(25,43-26)33(35)39-19-44-4)30(41-32(23)38)29(21-11-7-5-8-12-21)40-31(37)22-13-9-6-10-14-22/h5-14,20,24-27,33H,15-19H2,1-4H3/b30-29+/t24-,25?,26-,27-,33+,34-,35-,36+/m0/s1
InChIKeyZEXJAHCRDKQFKK-JDLMGPIXSA-N
MW614.76 g/mol
LogP6.54
Rot. Bonds7

About [(E)-[(1S,4S,6S,7R,8R,10S,12R)-1-methyl-7-(methylsulfanylmethoxy)-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] benzoate

[(E)-[(1S,4S,6S,7R,8R,10S,12R)-1-methyl-7-(methylsulfanylmethoxy)-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] benzoate (PubChem CID 170123347) has the molecular formula C36H38O7S and a molecular weight of 614.76 g/mol. Its IUPAC name is [(E)-[(1S,4S,6S,7R,8R,10S,12R)-1-methyl-7-(methylsulfanylmethoxy)-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] benzoate.

Molecular Properties

Compound Name[(E)-[(1S,4S,6S,7R,8R,10S,12R)-1-methyl-7-(methylsulfanylmethoxy)-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] benzoate
PubChem CID170123347
Molecular FormulaC36H38O7S
Molecular Weight614.76 g/mol
Exact Mass614.23
IUPAC Name[(E)-[(1S,4S,6S,7R,8R,10S,12R)-1-methyl-7-(methylsulfanylmethoxy)-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] benzoate
SMILESCSCO[C@@H]1[C@@]2(C(C)C)O[C@H]2CC2[C@]13O[C@H]3C[C@H]1C3=C(CC[C@]21C)C(=O)O/C3=C(/OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C36H38O7S/c1-20(2)35-27(42-35)18-25-34(3)16-15-23-28(24(34)17-26-36(25,43-26)33(35)39-19-44-4)30(41-32(23)38)29(21-11-7-5-8-12-21)40-31(37)22-13-9-6-10-14-22/h5-14,20,24-27,33H,15-19H2,1-4H3/b30-29+/t24-,25?,26-,27-,33+,34-,35-,36+/m0/s1
InChIKeyZEXJAHCRDKQFKK-JDLMGPIXSA-N
XLogP6.54
TPSA86.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.76
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(E)-[(1S,4S,6S,7R,8R,10S,12R)-1-methyl-7-(methylsulfanylmethoxy)-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-[(1S,4S,6S,7R,8R,10S,12R)-1-methyl-7-(methylsulfanylmethoxy)-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] benzoate?
The IUPAC name of [(E)-[(1S,4S,6S,7R,8R,10S,12R)-1-methyl-7-(methylsulfanylmethoxy)-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] benzoate (CID 170123347) is [(E)-[(1S,4S,6S,7R,8R,10S,12R)-1-methyl-7-(methylsulfanylmethoxy)-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] benzoate.
What is the SMILES notation for [(E)-[(1S,4S,6S,7R,8R,10S,12R)-1-methyl-7-(methylsulfanylmethoxy)-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] benzoate?
The canonical SMILES for [(E)-[(1S,4S,6S,7R,8R,10S,12R)-1-methyl-7-(methylsulfanylmethoxy)-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] benzoate is CSCO[C@@H]1[C@@]2(C(C)C)O[C@H]2CC2[C@]13O[C@H]3C[C@H]1C3=C(CC[C@]21C)C(=O)O/C3=C(/OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-[(1S,4S,6S,7R,8R,10S,12R)-1-methyl-7-(methylsulfanylmethoxy)-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] benzoate?
The InChIKey is ZEXJAHCRDKQFKK-JDLMGPIXSA-N. The full InChI is InChI=1S/C36H38O7S/c1-20(2)35-27(42-35)18-25-34(3)16-15-23-28(24(34)17-26-36(25,43-26)33(35)39-19-44-4)30(41-32(23)38)29(21-11-7-5-8-12-21)40-31(37)22-13-9-6-10-14-22/h5-14,20,24-27,33H,15-19H2,1-4H3/b30-29+/t24-,25?,26-,27-,33+,34-,35-,36+/m0/s1.
What are the key properties of [(E)-[(1S,4S,6S,7R,8R,10S,12R)-1-methyl-7-(methylsulfanylmethoxy)-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] benzoate?
[(E)-[(1S,4S,6S,7R,8R,10S,12R)-1-methyl-7-(methylsulfanylmethoxy)-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] benzoate has a molecular weight of 614.76 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(1S,4S,6S,7R,8R,10S,12R)-1-methyl-7-(methylsulfanylmethoxy)-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] benzoate is sourced from PubChem (CID 170123347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).