[(1S,3E,5R,7Z,9S,11S,13S,15R,17R,21R,23R,24S,29S)-1,11,13,17-tetrahydroxy-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-21-[(1R)-1-triethylsilyloxyethyl]-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-29-yl] (2E,4E)-octa-2,4-dienoate

C50H76O16Si — CID 11332091

IUPAC[(1S,3E,5R,7Z,9S,11S,13S,15R,17R,21R,23R,24S,29S)-1,11,13,17-tetrahydroxy-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-21-[(1R)-1-triethylsilyloxyethyl]-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-29-yl] (2E,4E)-octa-2,4-dienoate
SMILESCCC/C=C/C=C/C(=O)O[C@H]1C2=CC(=O)O[C@@H]2[C@H]2C[C@H]([C@@H](C)O[Si](CC)(CC)CC)OC(=O)C[C@H](O)C[C@@H]3C[C@H](O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
InChIInChI=1S/C50H76O16Si/c1-11-15-16-17-18-19-41(53)63-46-37-28-44(56)62-45(37)39-29-38(31(5)66-67(12-2,13-3)14-4)61-43(55)26-33(51)25-35-27-40(52)48(8,9)49(57,64-35)30-36-23-32(24-42(54)59-10)22-34(60-36)20-21-47(6,7)50(46,58)65-39/h16-21,24,28,31,33-36,38-40,45-46,51-52,57-58H,11-15,22-23,25-27,29-30H2,1-10H3/b17-16+,19-18+,21-20+,32-24+/t31-,33-,34+,35-,36+,38-,39-,40+,45+,46+,49+,50-/m1/s1
InChIKeyAZAQPOFUAHHCAS-WNGFNZJRSA-N
MW961.23 g/mol
LogP6.10
Rot. Bonds12

About [(1S,3E,5R,7Z,9S,11S,13S,15R,17R,21R,23R,24S,29S)-1,11,13,17-tetrahydroxy-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-21-[(1R)-1-triethylsilyloxyethyl]-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-29-yl] (2E,4E)-octa-2,4-dienoate

[(1S,3E,5R,7Z,9S,11S,13S,15R,17R,21R,23R,24S,29S)-1,11,13,17-tetrahydroxy-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-21-[(1R)-1-triethylsilyloxyethyl]-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-29-yl] (2E,4E)-octa-2,4-dienoate (PubChem CID 11332091) has the molecular formula C50H76O16Si and a molecular weight of 961.23 g/mol. Its IUPAC name is [(1S,3E,5R,7Z,9S,11S,13S,15R,17R,21R,23R,24S,29S)-1,11,13,17-tetrahydroxy-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-21-[(1R)-1-triethylsilyloxyethyl]-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-29-yl] (2E,4E)-octa-2,4-dienoate.

Molecular Properties

Compound Name[(1S,3E,5R,7Z,9S,11S,13S,15R,17R,21R,23R,24S,29S)-1,11,13,17-tetrahydroxy-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-21-[(1R)-1-triethylsilyloxyethyl]-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-29-yl] (2E,4E)-octa-2,4-dienoate
PubChem CID11332091
Molecular FormulaC50H76O16Si
Molecular Weight961.23 g/mol
Exact Mass960.49
IUPAC Name[(1S,3E,5R,7Z,9S,11S,13S,15R,17R,21R,23R,24S,29S)-1,11,13,17-tetrahydroxy-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-21-[(1R)-1-triethylsilyloxyethyl]-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-29-yl] (2E,4E)-octa-2,4-dienoate
SMILESCCC/C=C/C=C/C(=O)O[C@H]1C2=CC(=O)O[C@@H]2[C@H]2C[C@H]([C@@H](C)O[Si](CC)(CC)CC)OC(=O)C[C@H](O)C[C@@H]3C[C@H](O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
InChIInChI=1S/C50H76O16Si/c1-11-15-16-17-18-19-41(53)63-46-37-28-44(56)62-45(37)39-29-38(31(5)66-67(12-2,13-3)14-4)61-43(55)26-33(51)25-35-27-40(52)48(8,9)49(57,64-35)30-36-23-32(24-42(54)59-10)22-34(60-36)20-21-47(6,7)50(46,58)65-39/h16-21,24,28,31,33-36,38-40,45-46,51-52,57-58H,11-15,22-23,25-27,29-30H2,1-10H3/b17-16+,19-18+,21-20+,32-24+/t31-,33-,34+,35-,36+,38-,39-,40+,45+,46+,49+,50-/m1/s1
InChIKeyAZAQPOFUAHHCAS-WNGFNZJRSA-N
XLogP6.10
TPSA223.04 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.23
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(1S,3E,5R,7Z,9S,11S,13S,15R,17R,21R,23R,24S,29S)-1,11,13,17-tetrahydroxy-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-21-[(1R)-1-triethylsilyloxyethyl]-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-29-yl] (2E,4E)-octa-2,4-dienoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1S,3E,5R,7Z,9S,11S,13S,15R,17R,21R,23R,24S,29S)-1,11,13,17-tetrahydroxy-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-21-[(1R)-1-triethylsilyloxyethyl]-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-29-yl] (2E,4E)-octa-2,4-dienoate?
The IUPAC name of [(1S,3E,5R,7Z,9S,11S,13S,15R,17R,21R,23R,24S,29S)-1,11,13,17-tetrahydroxy-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-21-[(1R)-1-triethylsilyloxyethyl]-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-29-yl] (2E,4E)-octa-2,4-dienoate (CID 11332091) is [(1S,3E,5R,7Z,9S,11S,13S,15R,17R,21R,23R,24S,29S)-1,11,13,17-tetrahydroxy-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-21-[(1R)-1-triethylsilyloxyethyl]-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-29-yl] (2E,4E)-octa-2,4-dienoate.
What is the SMILES notation for [(1S,3E,5R,7Z,9S,11S,13S,15R,17R,21R,23R,24S,29S)-1,11,13,17-tetrahydroxy-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-21-[(1R)-1-triethylsilyloxyethyl]-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-29-yl] (2E,4E)-octa-2,4-dienoate?
The canonical SMILES for [(1S,3E,5R,7Z,9S,11S,13S,15R,17R,21R,23R,24S,29S)-1,11,13,17-tetrahydroxy-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-21-[(1R)-1-triethylsilyloxyethyl]-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-29-yl] (2E,4E)-octa-2,4-dienoate is CCC/C=C/C=C/C(=O)O[C@H]1C2=CC(=O)O[C@@H]2[C@H]2C[C@H]([C@@H](C)O[Si](CC)(CC)CC)OC(=O)C[C@H](O)C[C@@H]3C[C@H](O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3.
What is the InChIKey of [(1S,3E,5R,7Z,9S,11S,13S,15R,17R,21R,23R,24S,29S)-1,11,13,17-tetrahydroxy-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-21-[(1R)-1-triethylsilyloxyethyl]-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-29-yl] (2E,4E)-octa-2,4-dienoate?
The InChIKey is AZAQPOFUAHHCAS-WNGFNZJRSA-N. The full InChI is InChI=1S/C50H76O16Si/c1-11-15-16-17-18-19-41(53)63-46-37-28-44(56)62-45(37)39-29-38(31(5)66-67(12-2,13-3)14-4)61-43(55)26-33(51)25-35-27-40(52)48(8,9)49(57,64-35)30-36-23-32(24-42(54)59-10)22-34(60-36)20-21-47(6,7)50(46,58)65-39/h16-21,24,28,31,33-36,38-40,45-46,51-52,57-58H,11-15,22-23,25-27,29-30H2,1-10H3/b17-16+,19-18+,21-20+,32-24+/t31-,33-,34+,35-,36+,38-,39-,40+,45+,46+,49+,50-/m1/s1.
What are the key properties of [(1S,3E,5R,7Z,9S,11S,13S,15R,17R,21R,23R,24S,29S)-1,11,13,17-tetrahydroxy-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-21-[(1R)-1-triethylsilyloxyethyl]-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-29-yl] (2E,4E)-octa-2,4-dienoate?
[(1S,3E,5R,7Z,9S,11S,13S,15R,17R,21R,23R,24S,29S)-1,11,13,17-tetrahydroxy-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-21-[(1R)-1-triethylsilyloxyethyl]-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-29-yl] (2E,4E)-octa-2,4-dienoate has a molecular weight of 961.23 g/mol, XLogP of 6.10, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3E,5R,7Z,9S,11S,13S,15R,17R,21R,23R,24S,29S)-1,11,13,17-tetrahydroxy-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-21-[(1R)-1-triethylsilyloxyethyl]-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-29-yl] (2E,4E)-octa-2,4-dienoate is sourced from PubChem (CID 11332091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).