[(1S,2S,3R,4S,7R,9S,10S,12R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-12-[(4-methoxyphenyl)methoxy]-10,17,17-trimethyl-11,16-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate

C40H54O10Si — CID 10996183

IUPAC[(1S,2S,3R,4S,7R,9S,10S,12R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-12-[(4-methoxyphenyl)methoxy]-10,17,17-trimethyl-11,16-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
SMILESCOc1ccc(CO[C@H]2C(=O)[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]4OC[C@@]4(O)[C@H]3[C@H](OC(=O)c3ccccc3)[C@]3(O)C(=O)CC[C@H]2C3(C)C)cc1
InChIInChI=1S/C40H54O10Si/c1-36(2,3)51(8,9)50-29-21-30-39(44,23-48-30)32-34(49-35(43)25-13-11-10-12-14-25)40(45)28(41)20-19-27(37(40,4)5)31(33(42)38(29,32)6)47-22-24-15-17-26(46-7)18-16-24/h10-18,27,29-32,34,44-45H,19-23H2,1-9H3/t27-,29+,30-,31-,32+,34+,38-,39+,40-/m1/s1
InChIKeyVHZXHHLUQTURMM-PKZFDHOFSA-N
MW722.95 g/mol
LogP5.67
Rot. Bonds8

About [(1S,2S,3R,4S,7R,9S,10S,12R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-12-[(4-methoxyphenyl)methoxy]-10,17,17-trimethyl-11,16-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,12R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-12-[(4-methoxyphenyl)methoxy]-10,17,17-trimethyl-11,16-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate (PubChem CID 10996183) has the molecular formula C40H54O10Si and a molecular weight of 722.95 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-12-[(4-methoxyphenyl)methoxy]-10,17,17-trimethyl-11,16-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,9S,10S,12R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-12-[(4-methoxyphenyl)methoxy]-10,17,17-trimethyl-11,16-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
PubChem CID10996183
Molecular FormulaC40H54O10Si
Molecular Weight722.95 g/mol
Exact Mass722.35
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-12-[(4-methoxyphenyl)methoxy]-10,17,17-trimethyl-11,16-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
SMILESCOc1ccc(CO[C@H]2C(=O)[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]4OC[C@@]4(O)[C@H]3[C@H](OC(=O)c3ccccc3)[C@]3(O)C(=O)CC[C@H]2C3(C)C)cc1
InChIInChI=1S/C40H54O10Si/c1-36(2,3)51(8,9)50-29-21-30-39(44,23-48-30)32-34(49-35(43)25-13-11-10-12-14-25)40(45)28(41)20-19-27(37(40,4)5)31(33(42)38(29,32)6)47-22-24-15-17-26(46-7)18-16-24/h10-18,27,29-32,34,44-45H,19-23H2,1-9H3/t27-,29+,30-,31-,32+,34+,38-,39+,40-/m1/s1
InChIKeyVHZXHHLUQTURMM-PKZFDHOFSA-N
XLogP5.67
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.95
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4S,7R,9S,10S,12R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-12-[(4-methoxyphenyl)methoxy]-10,17,17-trimethyl-11,16-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,4S,5S,7S,8S,10R,11S)-7-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-10-[(4-methoxyphenyl)methoxy]-8,15,15-trimethyl-5-methylsulfonyloxy-9,14-dioxo-4-(trimethylsilyloxymethyl)-2-tricyclo[9.3.1.03,8]pentadecanyl] benzoate
CID 10930959
[(1'S,2S,3'S,4'R,8'S,9'S,11'R,12'S)-8'-[tert-butyl(dimethyl)silyl]oxy-1'-hydroxy-11'-[(4-methoxyphenyl)methoxy]-9',15',15'-trimethyl-2',10'-dioxospiro[oxirane-2,5'-tricyclo[10.2.1.04,9]pentadecane]-3'-yl] benzoate
CID 11007016
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,4-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12,15-tris(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 67650818
(2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2-phenylmethoxycyclooctan-1-one
CID 10602885
[6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]cyclohex-3-en-1-yl]methyl benzoate
CID 169262430
3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one
CID 85404241
[(1R,2S,3R,5R,6R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-7-oxo-2,6-bis(phenylmethoxy)cyclooctyl] acetate
CID 11285500
[(4S,10S)-9-[bis(phenylmethoxy)phosphoryloxymethoxy]-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 161437070
[(4S,10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-9-ethoxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157247690
[(2R,10R,12R)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-14-en-2-yl] benzoate
CID 91151614
[(1S,4S,7R,9S,10R,12R,15S)-1,4-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 161015074
(3aR,4R,5R,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,5,7,8,9,9a-hexahydro-3aH-cycloocta[d][1,3]dioxol-6-one
CID 11648370

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-12-[(4-methoxyphenyl)methoxy]-10,17,17-trimethyl-11,16-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?
The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-12-[(4-methoxyphenyl)methoxy]-10,17,17-trimethyl-11,16-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate (CID 10996183) is [(1S,2S,3R,4S,7R,9S,10S,12R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-12-[(4-methoxyphenyl)methoxy]-10,17,17-trimethyl-11,16-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-12-[(4-methoxyphenyl)methoxy]-10,17,17-trimethyl-11,16-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?
The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-12-[(4-methoxyphenyl)methoxy]-10,17,17-trimethyl-11,16-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate is COc1ccc(CO[C@H]2C(=O)[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]4OC[C@@]4(O)[C@H]3[C@H](OC(=O)c3ccccc3)[C@]3(O)C(=O)CC[C@H]2C3(C)C)cc1.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-12-[(4-methoxyphenyl)methoxy]-10,17,17-trimethyl-11,16-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?
The InChIKey is VHZXHHLUQTURMM-PKZFDHOFSA-N. The full InChI is InChI=1S/C40H54O10Si/c1-36(2,3)51(8,9)50-29-21-30-39(44,23-48-30)32-34(49-35(43)25-13-11-10-12-14-25)40(45)28(41)20-19-27(37(40,4)5)31(33(42)38(29,32)6)47-22-24-15-17-26(46-7)18-16-24/h10-18,27,29-32,34,44-45H,19-23H2,1-9H3/t27-,29+,30-,31-,32+,34+,38-,39+,40-/m1/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-12-[(4-methoxyphenyl)methoxy]-10,17,17-trimethyl-11,16-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?
[(1S,2S,3R,4S,7R,9S,10S,12R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-12-[(4-methoxyphenyl)methoxy]-10,17,17-trimethyl-11,16-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate has a molecular weight of 722.95 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10S,12R,13S)-9-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-12-[(4-methoxyphenyl)methoxy]-10,17,17-trimethyl-11,16-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate is sourced from PubChem (CID 10996183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).