[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate

C50H82O14Si — CID 57327141

IUPAC[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)C[C@H](O)C[C@@H]3CCC(C)(C)[C@H](C[C@@H]4CC(=CC(=O)OC)C[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3
InChIInChI=1S/C50H82O14Si/c1-13-14-15-16-17-18-42(52)63-46-34(27-44(54)58-10)26-39-30-40(32-59-65(11,12)47(2,3)4)62-45(55)29-35(51)28-37-19-21-48(5,6)41(61-37)31-38-24-33(25-43(53)57-9)23-36(60-38)20-22-49(7,8)50(46,56)64-39/h20,22,25,27,35-41,46,51,56H,13-19,21,23-24,26,28-32H2,1-12H3/b22-20-,33-25?,34-27+/t35-,36+,37+,38+,39+,40-,41+,46+,50-/m1/s1
InChIKeySNQNQTPPZDTICS-WRTCBKORSA-N
MW935.28 g/mol
LogP8.51
Rot. Bonds12

About [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate

[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate (PubChem CID 57327141) has the molecular formula C50H82O14Si and a molecular weight of 935.28 g/mol. Its IUPAC name is [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate.

Molecular Properties

Compound Name[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
PubChem CID57327141
Molecular FormulaC50H82O14Si
Molecular Weight935.28 g/mol
Exact Mass934.55
IUPAC Name[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)C[C@H](O)C[C@@H]3CCC(C)(C)[C@H](C[C@@H]4CC(=CC(=O)OC)C[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3
InChIInChI=1S/C50H82O14Si/c1-13-14-15-16-17-18-42(52)63-46-34(27-44(54)58-10)26-39-30-40(32-59-65(11,12)47(2,3)4)62-45(55)29-35(51)28-37-19-21-48(5,6)41(61-37)31-38-24-33(25-43(53)57-9)23-36(60-38)20-22-49(7,8)50(46,56)64-39/h20,22,25,27,35-41,46,51,56H,13-19,21,23-24,26,28-32H2,1-12H3/b22-20-,33-25?,34-27+/t35-,36+,37+,38+,39+,40-,41+,46+,50-/m1/s1
InChIKeySNQNQTPPZDTICS-WRTCBKORSA-N
XLogP8.51
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.28
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Analyze [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate with MolForge

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[(1S,3E,5S,9S,11S,15R,19R,23E,24S)-11-tert-butyl-1,15-dihydroxy-19-[(1R)-1-hydroxyethyl]-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
The IUPAC name of [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate (CID 57327141) is [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate.
What is the SMILES notation for [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
The canonical SMILES for [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate is CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)C[C@H](O)C[C@@H]3CCC(C)(C)[C@H](C[C@@H]4CC(=CC(=O)OC)C[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3.
What is the InChIKey of [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
The InChIKey is SNQNQTPPZDTICS-WRTCBKORSA-N. The full InChI is InChI=1S/C50H82O14Si/c1-13-14-15-16-17-18-42(52)63-46-34(27-44(54)58-10)26-39-30-40(32-59-65(11,12)47(2,3)4)62-45(55)29-35(51)28-37-19-21-48(5,6)41(61-37)31-38-24-33(25-43(53)57-9)23-36(60-38)20-22-49(7,8)50(46,56)64-39/h20,22,25,27,35-41,46,51,56H,13-19,21,23-24,26,28-32H2,1-12H3/b22-20-,33-25?,34-27+/t35-,36+,37+,38+,39+,40-,41+,46+,50-/m1/s1.
What are the key properties of [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate has a molecular weight of 935.28 g/mol, XLogP of 8.51, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate is sourced from PubChem (CID 57327141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).