[(2S,3S,4R,6S)-6-[(2S,3S,4R,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate

C59H94O15Si — CID 73355947

IUPAC[(2S,3S,4R,6S)-6-[(2S,3S,4R,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate
SMILESCC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@@H](OC(=O)C(C)(C)C)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIInChI=1S/C59H94O15Si/c1-19-33(2)49-36(5)25-26-58(73-49)31-42-28-41(72-58)24-23-35(4)48(69-46-29-44(63-15)51(38(7)66-46)70-47-30-45(64-16)52(39(8)67-47)71-55(61)56(9,10)11)34(3)21-20-22-40-32-65-53-50(74-75(17,18)57(12,13)14)37(6)27-43(54(60)68-42)59(40,53)62/h20-23,25-27,33-34,36,38-39,41-53,62H,19,24,28-32H2,1-18H3/b21-20+,35-23+,40-22+/t33-,34-,36-,38-,39-,41+,42-,43-,44+,45+,46-,47-,48-,49+,50+,51-,52-,53+,58+,59+/m0/s1
InChIKeySQRUAVWOFGKZQE-HODSHVNVSA-N
MW1071.47 g/mol
LogP10.00
Rot. Bonds11

About [(2S,3S,4R,6S)-6-[(2S,3S,4R,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate

[(2S,3S,4R,6S)-6-[(2S,3S,4R,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 73355947) has the molecular formula C59H94O15Si and a molecular weight of 1071.47 g/mol. Its IUPAC name is [(2S,3S,4R,6S)-6-[(2S,3S,4R,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3S,4R,6S)-6-[(2S,3S,4R,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate
PubChem CID73355947
Molecular FormulaC59H94O15Si
Molecular Weight1071.47 g/mol
Exact Mass1070.64
IUPAC Name[(2S,3S,4R,6S)-6-[(2S,3S,4R,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate
SMILESCC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@@H](OC(=O)C(C)(C)C)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIInChI=1S/C59H94O15Si/c1-19-33(2)49-36(5)25-26-58(73-49)31-42-28-41(72-58)24-23-35(4)48(69-46-29-44(63-15)51(38(7)66-46)70-47-30-45(64-16)52(39(8)67-47)71-55(61)56(9,10)11)34(3)21-20-22-40-32-65-53-50(74-75(17,18)57(12,13)14)37(6)27-43(54(60)68-42)59(40,53)62/h20-23,25-27,33-34,36,38-39,41-53,62H,19,24,28-32H2,1-18H3/b21-20+,35-23+,40-22+/t33-,34-,36-,38-,39-,41+,42-,43-,44+,45+,46-,47-,48-,49+,50+,51-,52-,53+,58+,59+/m0/s1
InChIKeySQRUAVWOFGKZQE-HODSHVNVSA-N
XLogP10.00
TPSA165.13 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.47
LogP ≤ 510.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,6S)-6-[(2S,3S,4R,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6S)-6-[(2S,3S,4R,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3S,4R,6S)-6-[(2S,3S,4R,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate (CID 73355947) is [(2S,3S,4R,6S)-6-[(2S,3S,4R,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3S,4R,6S)-6-[(2S,3S,4R,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3S,4R,6S)-6-[(2S,3S,4R,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate is CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@@H](OC(=O)C(C)(C)C)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.
What is the InChIKey of [(2S,3S,4R,6S)-6-[(2S,3S,4R,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is SQRUAVWOFGKZQE-HODSHVNVSA-N. The full InChI is InChI=1S/C59H94O15Si/c1-19-33(2)49-36(5)25-26-58(73-49)31-42-28-41(72-58)24-23-35(4)48(69-46-29-44(63-15)51(38(7)66-46)70-47-30-45(64-16)52(39(8)67-47)71-55(61)56(9,10)11)34(3)21-20-22-40-32-65-53-50(74-75(17,18)57(12,13)14)37(6)27-43(54(60)68-42)59(40,53)62/h20-23,25-27,33-34,36,38-39,41-53,62H,19,24,28-32H2,1-18H3/b21-20+,35-23+,40-22+/t33-,34-,36-,38-,39-,41+,42-,43-,44+,45+,46-,47-,48-,49+,50+,51-,52-,53+,58+,59+/m0/s1.
What are the key properties of [(2S,3S,4R,6S)-6-[(2S,3S,4R,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate?
[(2S,3S,4R,6S)-6-[(2S,3S,4R,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 1071.47 g/mol, XLogP of 10.00, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,6S)-6-[(2S,3S,4R,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 73355947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).