[(1S,2S,3R,4S,8S,9S,11R,14S)-4-acetyloxy-1,14-dihydroxy-9,13,16,16-tetramethyl-10-oxo-8,11-bis(triethylsilyloxy)-2-tetracyclo[10.3.1.03,9.04,6]hexadec-12-enyl] benzoate

C41H64O9Si2 — CID 102237560

IUPAC[(1S,2S,3R,4S,8S,9S,11R,14S)-4-acetyloxy-1,14-dihydroxy-9,13,16,16-tetramethyl-10-oxo-8,11-bis(triethylsilyloxy)-2-tetracyclo[10.3.1.03,9.04,6]hexadec-12-enyl] benzoate
SMILESCC[Si](CC)(CC)O[C@H]1C(=O)[C@]2(C)[C@@H](O[Si](CC)(CC)CC)CC3C[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C
InChIInChI=1S/C41H64O9Si2/c1-12-51(13-2,14-3)49-31-23-29-24-40(29,48-27(8)42)34-36(47-37(45)28-21-19-18-20-22-28)41(46)25-30(43)26(7)32(38(41,9)10)33(35(44)39(31,34)11)50-52(15-4,16-5)17-6/h18-22,29-31,33-34,36,43,46H,12-17,23-25H2,1-11H3/t29?,30-,31-,33+,34-,36-,39+,40-,41+/m0/s1
InChIKeyOTZQFBONKHGTKE-DXPYACCJSA-N
MW757.13 g/mol
LogP7.76
Rot. Bonds13

About [(1S,2S,3R,4S,8S,9S,11R,14S)-4-acetyloxy-1,14-dihydroxy-9,13,16,16-tetramethyl-10-oxo-8,11-bis(triethylsilyloxy)-2-tetracyclo[10.3.1.03,9.04,6]hexadec-12-enyl] benzoate

[(1S,2S,3R,4S,8S,9S,11R,14S)-4-acetyloxy-1,14-dihydroxy-9,13,16,16-tetramethyl-10-oxo-8,11-bis(triethylsilyloxy)-2-tetracyclo[10.3.1.03,9.04,6]hexadec-12-enyl] benzoate (PubChem CID 102237560) has the molecular formula C41H64O9Si2 and a molecular weight of 757.13 g/mol. Its IUPAC name is [(1S,2S,3R,4S,8S,9S,11R,14S)-4-acetyloxy-1,14-dihydroxy-9,13,16,16-tetramethyl-10-oxo-8,11-bis(triethylsilyloxy)-2-tetracyclo[10.3.1.03,9.04,6]hexadec-12-enyl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,8S,9S,11R,14S)-4-acetyloxy-1,14-dihydroxy-9,13,16,16-tetramethyl-10-oxo-8,11-bis(triethylsilyloxy)-2-tetracyclo[10.3.1.03,9.04,6]hexadec-12-enyl] benzoate
PubChem CID102237560
Molecular FormulaC41H64O9Si2
Molecular Weight757.13 g/mol
Exact Mass756.41
IUPAC Name[(1S,2S,3R,4S,8S,9S,11R,14S)-4-acetyloxy-1,14-dihydroxy-9,13,16,16-tetramethyl-10-oxo-8,11-bis(triethylsilyloxy)-2-tetracyclo[10.3.1.03,9.04,6]hexadec-12-enyl] benzoate
SMILESCC[Si](CC)(CC)O[C@H]1C(=O)[C@]2(C)[C@@H](O[Si](CC)(CC)CC)CC3C[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C
InChIInChI=1S/C41H64O9Si2/c1-12-51(13-2,14-3)49-31-23-29-24-40(29,48-27(8)42)34-36(47-37(45)28-21-19-18-20-22-28)41(46)25-30(43)26(7)32(38(41,9)10)33(35(44)39(31,34)11)50-52(15-4,16-5)17-6/h18-22,29-31,33-34,36,43,46H,12-17,23-25H2,1-11H3/t29?,30-,31-,33+,34-,36-,39+,40-,41+/m0/s1
InChIKeyOTZQFBONKHGTKE-DXPYACCJSA-N
XLogP7.76
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.13
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4S,8S,9S,11R,14S)-4-acetyloxy-1,14-dihydroxy-9,13,16,16-tetramethyl-10-oxo-8,11-bis(triethylsilyloxy)-2-tetracyclo[10.3.1.03,9.04,6]hexadec-12-enyl] benzoate with MolForge

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Related Compounds

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CID 10818678
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(ethylcarbamoyloxy)-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10556889
[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,12,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 58864561
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,15-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11007332
(4-acetyloxy-1,15-dihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl) benzoate
CID 22618648
[(1S,2S,3R,4R,7S,8S,10R,13S)-4-acetyloxy-1-hydroxy-4,8,12,15,15-pentamethyl-5,9-dioxo-7,10,13-tris(triethylsilyloxy)-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
CID 102513958
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-ethenylbenzoate
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[(1S,4S,7R,10S,12R,15S)-4-acetyloxy-9-[dimethyl(phenyl)silyl]oxy-12-ethoxycarbonyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 161355649
[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-diacetyloxy-1,11,15-trihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10078456
[(1S,2S,4S,7R,9S,10R,11S,12R,15S)-4,12-diacetyloxy-1,11,15-trihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
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[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-[dimethyl(phenyl)silyl]oxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,8S,9S,11R,14S)-4-acetyloxy-1,14-dihydroxy-9,13,16,16-tetramethyl-10-oxo-8,11-bis(triethylsilyloxy)-2-tetracyclo[10.3.1.03,9.04,6]hexadec-12-enyl] benzoate?
The IUPAC name of [(1S,2S,3R,4S,8S,9S,11R,14S)-4-acetyloxy-1,14-dihydroxy-9,13,16,16-tetramethyl-10-oxo-8,11-bis(triethylsilyloxy)-2-tetracyclo[10.3.1.03,9.04,6]hexadec-12-enyl] benzoate (CID 102237560) is [(1S,2S,3R,4S,8S,9S,11R,14S)-4-acetyloxy-1,14-dihydroxy-9,13,16,16-tetramethyl-10-oxo-8,11-bis(triethylsilyloxy)-2-tetracyclo[10.3.1.03,9.04,6]hexadec-12-enyl] benzoate.
What is the SMILES notation for [(1S,2S,3R,4S,8S,9S,11R,14S)-4-acetyloxy-1,14-dihydroxy-9,13,16,16-tetramethyl-10-oxo-8,11-bis(triethylsilyloxy)-2-tetracyclo[10.3.1.03,9.04,6]hexadec-12-enyl] benzoate?
The canonical SMILES for [(1S,2S,3R,4S,8S,9S,11R,14S)-4-acetyloxy-1,14-dihydroxy-9,13,16,16-tetramethyl-10-oxo-8,11-bis(triethylsilyloxy)-2-tetracyclo[10.3.1.03,9.04,6]hexadec-12-enyl] benzoate is CC[Si](CC)(CC)O[C@H]1C(=O)[C@]2(C)[C@@H](O[Si](CC)(CC)CC)CC3C[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C.
What is the InChIKey of [(1S,2S,3R,4S,8S,9S,11R,14S)-4-acetyloxy-1,14-dihydroxy-9,13,16,16-tetramethyl-10-oxo-8,11-bis(triethylsilyloxy)-2-tetracyclo[10.3.1.03,9.04,6]hexadec-12-enyl] benzoate?
The InChIKey is OTZQFBONKHGTKE-DXPYACCJSA-N. The full InChI is InChI=1S/C41H64O9Si2/c1-12-51(13-2,14-3)49-31-23-29-24-40(29,48-27(8)42)34-36(47-37(45)28-21-19-18-20-22-28)41(46)25-30(43)26(7)32(38(41,9)10)33(35(44)39(31,34)11)50-52(15-4,16-5)17-6/h18-22,29-31,33-34,36,43,46H,12-17,23-25H2,1-11H3/t29?,30-,31-,33+,34-,36-,39+,40-,41+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,8S,9S,11R,14S)-4-acetyloxy-1,14-dihydroxy-9,13,16,16-tetramethyl-10-oxo-8,11-bis(triethylsilyloxy)-2-tetracyclo[10.3.1.03,9.04,6]hexadec-12-enyl] benzoate?
[(1S,2S,3R,4S,8S,9S,11R,14S)-4-acetyloxy-1,14-dihydroxy-9,13,16,16-tetramethyl-10-oxo-8,11-bis(triethylsilyloxy)-2-tetracyclo[10.3.1.03,9.04,6]hexadec-12-enyl] benzoate has a molecular weight of 757.13 g/mol, XLogP of 7.76, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,8S,9S,11R,14S)-4-acetyloxy-1,14-dihydroxy-9,13,16,16-tetramethyl-10-oxo-8,11-bis(triethylsilyloxy)-2-tetracyclo[10.3.1.03,9.04,6]hexadec-12-enyl] benzoate is sourced from PubChem (CID 102237560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).