[(2R,4R,5R,6S,7R,9R,10S,12S,13S,16E,18E,20R,21R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-1,12-dimethoxy-5,7,17,21-tetramethyl-8-oxo-4,9,13,20-tetrakis(triethylsilyloxy)tricosa-16,18,22-trien-10-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate

C66H129IO11Si5 — CID 11159215

IUPAC[(2R,4R,5R,6S,7R,9R,10S,12S,13S,16E,18E,20R,21R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-1,12-dimethoxy-5,7,17,21-tetramethyl-8-oxo-4,9,13,20-tetrakis(triethylsilyloxy)tricosa-16,18,22-trien-10-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate
SMILESC=C[C@@H](C)[C@@H](/C=C/C(C)=C/CC[C@H](O[Si](CC)(CC)CC)[C@H](C[C@H](OC(=O)/C(C)=C/C(C)=C/I)[C@@H](O[Si](CC)(CC)CC)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C[C@H](COC)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC)OC)O[Si](CC)(CC)CC
InChIInChI=1S/C66H129IO11Si5/c1-27-52(16)57(75-80(28-2,29-3)30-4)44-43-50(14)41-40-42-58(76-81(31-5,32-6)33-7)60(72-24)47-61(73-65(70)53(17)45-51(15)48-67)64(78-83(37-11,38-12)39-13)63(69)55(19)62(68)54(18)59(77-82(34-8,35-9)36-10)46-56(49-71-23)74-79(25,26)66(20,21)22/h27,41,43-45,48,52,54-62,64,68H,1,28-40,42,46-47,49H2,2-26H3/b44-43+,50-41+,51-48+,53-45+/t52-,54+,55-,56-,57-,58+,59-,60+,61+,62+,64-/m1/s1
InChIKeyWBNFMFWCJLBBIG-UKCDPFMDSA-N
MW1366.08 g/mol
LogP18.88
Rot. Bonds46

About [(2R,4R,5R,6S,7R,9R,10S,12S,13S,16E,18E,20R,21R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-1,12-dimethoxy-5,7,17,21-tetramethyl-8-oxo-4,9,13,20-tetrakis(triethylsilyloxy)tricosa-16,18,22-trien-10-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate

[(2R,4R,5R,6S,7R,9R,10S,12S,13S,16E,18E,20R,21R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-1,12-dimethoxy-5,7,17,21-tetramethyl-8-oxo-4,9,13,20-tetrakis(triethylsilyloxy)tricosa-16,18,22-trien-10-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate (PubChem CID 11159215) has the molecular formula C66H129IO11Si5 and a molecular weight of 1366.08 g/mol. Its IUPAC name is [(2R,4R,5R,6S,7R,9R,10S,12S,13S,16E,18E,20R,21R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-1,12-dimethoxy-5,7,17,21-tetramethyl-8-oxo-4,9,13,20-tetrakis(triethylsilyloxy)tricosa-16,18,22-trien-10-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate.

Molecular Properties

Compound Name[(2R,4R,5R,6S,7R,9R,10S,12S,13S,16E,18E,20R,21R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-1,12-dimethoxy-5,7,17,21-tetramethyl-8-oxo-4,9,13,20-tetrakis(triethylsilyloxy)tricosa-16,18,22-trien-10-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate
PubChem CID11159215
Molecular FormulaC66H129IO11Si5
Molecular Weight1366.08 g/mol
Exact Mass1364.74
IUPAC Name[(2R,4R,5R,6S,7R,9R,10S,12S,13S,16E,18E,20R,21R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-1,12-dimethoxy-5,7,17,21-tetramethyl-8-oxo-4,9,13,20-tetrakis(triethylsilyloxy)tricosa-16,18,22-trien-10-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate
SMILESC=C[C@@H](C)[C@@H](/C=C/C(C)=C/CC[C@H](O[Si](CC)(CC)CC)[C@H](C[C@H](OC(=O)/C(C)=C/C(C)=C/I)[C@@H](O[Si](CC)(CC)CC)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C[C@H](COC)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC)OC)O[Si](CC)(CC)CC
InChIInChI=1S/C66H129IO11Si5/c1-27-52(16)57(75-80(28-2,29-3)30-4)44-43-50(14)41-40-42-58(76-81(31-5,32-6)33-7)60(72-24)47-61(73-65(70)53(17)45-51(15)48-67)64(78-83(37-11,38-12)39-13)63(69)55(19)62(68)54(18)59(77-82(34-8,35-9)36-10)46-56(49-71-23)74-79(25,26)66(20,21)22/h27,41,43-45,48,52,54-62,64,68H,1,28-40,42,46-47,49H2,2-26H3/b44-43+,50-41+,51-48+,53-45+/t52-,54+,55-,56-,57-,58+,59-,60+,61+,62+,64-/m1/s1
InChIKeyWBNFMFWCJLBBIG-UKCDPFMDSA-N
XLogP18.88
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds46
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001366.08
LogP ≤ 518.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 [(2R,4R,5R,6S,7R,9R,10S,12S,13S,16E,18E,20R,21R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-1,12-dimethoxy-5,7,17,21-tetramethyl-8-oxo-4,9,13,20-tetrakis(triethylsilyloxy)tricosa-16,18,22-trien-10-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate 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 [(2R,4R,5R,6S,7R,9R,10S,12S,13S,16E,18E,20R,21R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-1,12-dimethoxy-5,7,17,21-tetramethyl-8-oxo-4,9,13,20-tetrakis(triethylsilyloxy)tricosa-16,18,22-trien-10-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate?
The IUPAC name of [(2R,4R,5R,6S,7R,9R,10S,12S,13S,16E,18E,20R,21R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-1,12-dimethoxy-5,7,17,21-tetramethyl-8-oxo-4,9,13,20-tetrakis(triethylsilyloxy)tricosa-16,18,22-trien-10-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate (CID 11159215) is [(2R,4R,5R,6S,7R,9R,10S,12S,13S,16E,18E,20R,21R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-1,12-dimethoxy-5,7,17,21-tetramethyl-8-oxo-4,9,13,20-tetrakis(triethylsilyloxy)tricosa-16,18,22-trien-10-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate.
What is the SMILES notation for [(2R,4R,5R,6S,7R,9R,10S,12S,13S,16E,18E,20R,21R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-1,12-dimethoxy-5,7,17,21-tetramethyl-8-oxo-4,9,13,20-tetrakis(triethylsilyloxy)tricosa-16,18,22-trien-10-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate?
The canonical SMILES for [(2R,4R,5R,6S,7R,9R,10S,12S,13S,16E,18E,20R,21R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-1,12-dimethoxy-5,7,17,21-tetramethyl-8-oxo-4,9,13,20-tetrakis(triethylsilyloxy)tricosa-16,18,22-trien-10-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate is C=C[C@@H](C)[C@@H](/C=C/C(C)=C/CC[C@H](O[Si](CC)(CC)CC)[C@H](C[C@H](OC(=O)/C(C)=C/C(C)=C/I)[C@@H](O[Si](CC)(CC)CC)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C[C@H](COC)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC)OC)O[Si](CC)(CC)CC.
What is the InChIKey of [(2R,4R,5R,6S,7R,9R,10S,12S,13S,16E,18E,20R,21R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-1,12-dimethoxy-5,7,17,21-tetramethyl-8-oxo-4,9,13,20-tetrakis(triethylsilyloxy)tricosa-16,18,22-trien-10-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate?
The InChIKey is WBNFMFWCJLBBIG-UKCDPFMDSA-N. The full InChI is InChI=1S/C66H129IO11Si5/c1-27-52(16)57(75-80(28-2,29-3)30-4)44-43-50(14)41-40-42-58(76-81(31-5,32-6)33-7)60(72-24)47-61(73-65(70)53(17)45-51(15)48-67)64(78-83(37-11,38-12)39-13)63(69)55(19)62(68)54(18)59(77-82(34-8,35-9)36-10)46-56(49-71-23)74-79(25,26)66(20,21)22/h27,41,43-45,48,52,54-62,64,68H,1,28-40,42,46-47,49H2,2-26H3/b44-43+,50-41+,51-48+,53-45+/t52-,54+,55-,56-,57-,58+,59-,60+,61+,62+,64-/m1/s1.
What are the key properties of [(2R,4R,5R,6S,7R,9R,10S,12S,13S,16E,18E,20R,21R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-1,12-dimethoxy-5,7,17,21-tetramethyl-8-oxo-4,9,13,20-tetrakis(triethylsilyloxy)tricosa-16,18,22-trien-10-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate?
[(2R,4R,5R,6S,7R,9R,10S,12S,13S,16E,18E,20R,21R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-1,12-dimethoxy-5,7,17,21-tetramethyl-8-oxo-4,9,13,20-tetrakis(triethylsilyloxy)tricosa-16,18,22-trien-10-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate has a molecular weight of 1366.08 g/mol, XLogP of 18.88, 46 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R,6S,7R,9R,10S,12S,13S,16E,18E,20R,21R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-1,12-dimethoxy-5,7,17,21-tetramethyl-8-oxo-4,9,13,20-tetrakis(triethylsilyloxy)tricosa-16,18,22-trien-10-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate is sourced from PubChem (CID 11159215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).