methyl (5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3R)-4-[(2S,4S,6S)-6-[[(2S,4Z,6R)-6-[(E)-3,3-dimethylpent-1-en-4-ynyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-4-hydroxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoyl]oxy-5-hydroxynon-2-ynoate

C50H84O13Si2 — CID 25146856

IUPACmethyl (5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3R)-4-[(2S,4S,6S)-6-[[(2S,4Z,6R)-6-[(E)-3,3-dimethylpent-1-en-4-ynyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-4-hydroxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoyl]oxy-5-hydroxynon-2-ynoate
SMILESC#CC(C)(C)/C=C/[C@H]1C/C(=C\C(=O)OC)C[C@@H](C[C@]2(OC)O[C@H](C[C@H](CC(=O)O[C@H](C[C@@H](O)CC#CC(=O)OC)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC)C[C@H](O)C2(C)C)O1
InChIInChI=1S/C50H84O13Si2/c1-18-48(9,10)26-25-38-27-36(29-45(54)57-14)28-41(59-38)34-50(58-15)49(11,12)43(52)32-39(61-50)31-40(63-65(19-2,20-3)21-4)33-46(55)60-42(30-37(51)23-22-24-44(53)56-13)35(5)62-64(16,17)47(6,7)8/h1,25-26,29,35,37-43,51-52H,19-21,23,27-28,30-34H2,2-17H3/b26-25+,36-29+/t35-,37+,38+,39-,40-,41+,42-,43+,50+/m1/s1
InChIKeyITQKFOMFHSXMGZ-ZUZMPZKHSA-N
MW949.38 g/mol
LogP8.57
Rot. Bonds22

About methyl (5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3R)-4-[(2S,4S,6S)-6-[[(2S,4Z,6R)-6-[(E)-3,3-dimethylpent-1-en-4-ynyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-4-hydroxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoyl]oxy-5-hydroxynon-2-ynoate

methyl (5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3R)-4-[(2S,4S,6S)-6-[[(2S,4Z,6R)-6-[(E)-3,3-dimethylpent-1-en-4-ynyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-4-hydroxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoyl]oxy-5-hydroxynon-2-ynoate (PubChem CID 25146856) has the molecular formula C50H84O13Si2 and a molecular weight of 949.38 g/mol. Its IUPAC name is methyl (5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3R)-4-[(2S,4S,6S)-6-[[(2S,4Z,6R)-6-[(E)-3,3-dimethylpent-1-en-4-ynyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-4-hydroxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoyl]oxy-5-hydroxynon-2-ynoate.

Molecular Properties

Compound Namemethyl (5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3R)-4-[(2S,4S,6S)-6-[[(2S,4Z,6R)-6-[(E)-3,3-dimethylpent-1-en-4-ynyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-4-hydroxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoyl]oxy-5-hydroxynon-2-ynoate
PubChem CID25146856
Molecular FormulaC50H84O13Si2
Molecular Weight949.38 g/mol
Exact Mass948.55
IUPAC Namemethyl (5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3R)-4-[(2S,4S,6S)-6-[[(2S,4Z,6R)-6-[(E)-3,3-dimethylpent-1-en-4-ynyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-4-hydroxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoyl]oxy-5-hydroxynon-2-ynoate
SMILESC#CC(C)(C)/C=C/[C@H]1C/C(=C\C(=O)OC)C[C@@H](C[C@]2(OC)O[C@H](C[C@H](CC(=O)O[C@H](C[C@@H](O)CC#CC(=O)OC)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC)C[C@H](O)C2(C)C)O1
InChIInChI=1S/C50H84O13Si2/c1-18-48(9,10)26-25-38-27-36(29-45(54)57-14)28-41(59-38)34-50(58-15)49(11,12)43(52)32-39(61-50)31-40(63-65(19-2,20-3)21-4)33-46(55)60-42(30-37(51)23-22-24-44(53)56-13)35(5)62-64(16,17)47(6,7)8/h1,25-26,29,35,37-43,51-52H,19-21,23,27-28,30-34H2,2-17H3/b26-25+,36-29+/t35-,37+,38+,39-,40-,41+,42-,43+,50+/m1/s1
InChIKeyITQKFOMFHSXMGZ-ZUZMPZKHSA-N
XLogP8.57
TPSA165.51 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.38
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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': 'Michael_acceptor_5', 'substructure': 'N/A'}

Analyze methyl (5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3R)-4-[(2S,4S,6S)-6-[[(2S,4Z,6R)-6-[(E)-3,3-dimethylpent-1-en-4-ynyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-4-hydroxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoyl]oxy-5-hydroxynon-2-ynoate with MolForge

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Launch Full Analysis

Related Compounds

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CID 44291669
(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-Dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl octanoate
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Bryostatin 7
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[(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
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[(1S,6E,9S,10S,11E,13S,15R,16R,20R,22R,24S)-24-acetyloxy-1,9,15,20-tetrahydroxy-11-(2-methoxy-2-oxoethylidene)-8,8,16,25,25-pentamethyl-5,18-dioxo-4,17,26,27-tetraoxatricyclo[20.3.1.19,13]heptacos-6-en-10-yl] octanoate
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[(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-17-[(1R)-1-propanoyloxyethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate
CID 44559899
[(1R,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
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CID 24884921

Frequently Asked Questions

What is the IUPAC name of methyl (5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3R)-4-[(2S,4S,6S)-6-[[(2S,4Z,6R)-6-[(E)-3,3-dimethylpent-1-en-4-ynyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-4-hydroxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoyl]oxy-5-hydroxynon-2-ynoate?
The IUPAC name of methyl (5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3R)-4-[(2S,4S,6S)-6-[[(2S,4Z,6R)-6-[(E)-3,3-dimethylpent-1-en-4-ynyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-4-hydroxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoyl]oxy-5-hydroxynon-2-ynoate (CID 25146856) is methyl (5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3R)-4-[(2S,4S,6S)-6-[[(2S,4Z,6R)-6-[(E)-3,3-dimethylpent-1-en-4-ynyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-4-hydroxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoyl]oxy-5-hydroxynon-2-ynoate.
What is the SMILES notation for methyl (5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3R)-4-[(2S,4S,6S)-6-[[(2S,4Z,6R)-6-[(E)-3,3-dimethylpent-1-en-4-ynyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-4-hydroxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoyl]oxy-5-hydroxynon-2-ynoate?
The canonical SMILES for methyl (5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3R)-4-[(2S,4S,6S)-6-[[(2S,4Z,6R)-6-[(E)-3,3-dimethylpent-1-en-4-ynyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-4-hydroxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoyl]oxy-5-hydroxynon-2-ynoate is C#CC(C)(C)/C=C/[C@H]1C/C(=C\C(=O)OC)C[C@@H](C[C@]2(OC)O[C@H](C[C@H](CC(=O)O[C@H](C[C@@H](O)CC#CC(=O)OC)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC)C[C@H](O)C2(C)C)O1.
What is the InChIKey of methyl (5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3R)-4-[(2S,4S,6S)-6-[[(2S,4Z,6R)-6-[(E)-3,3-dimethylpent-1-en-4-ynyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-4-hydroxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoyl]oxy-5-hydroxynon-2-ynoate?
The InChIKey is ITQKFOMFHSXMGZ-ZUZMPZKHSA-N. The full InChI is InChI=1S/C50H84O13Si2/c1-18-48(9,10)26-25-38-27-36(29-45(54)57-14)28-41(59-38)34-50(58-15)49(11,12)43(52)32-39(61-50)31-40(63-65(19-2,20-3)21-4)33-46(55)60-42(30-37(51)23-22-24-44(53)56-13)35(5)62-64(16,17)47(6,7)8/h1,25-26,29,35,37-43,51-52H,19-21,23,27-28,30-34H2,2-17H3/b26-25+,36-29+/t35-,37+,38+,39-,40-,41+,42-,43+,50+/m1/s1.
What are the key properties of methyl (5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3R)-4-[(2S,4S,6S)-6-[[(2S,4Z,6R)-6-[(E)-3,3-dimethylpent-1-en-4-ynyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-4-hydroxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoyl]oxy-5-hydroxynon-2-ynoate?
methyl (5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3R)-4-[(2S,4S,6S)-6-[[(2S,4Z,6R)-6-[(E)-3,3-dimethylpent-1-en-4-ynyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-4-hydroxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoyl]oxy-5-hydroxynon-2-ynoate has a molecular weight of 949.38 g/mol, XLogP of 8.57, 22 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3R)-4-[(2S,4S,6S)-6-[[(2S,4Z,6R)-6-[(E)-3,3-dimethylpent-1-en-4-ynyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-4-hydroxy-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoyl]oxy-5-hydroxynon-2-ynoate is sourced from PubChem (CID 25146856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).