[(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

C44H66O13SSi2 — CID 10930959

IUPAC[(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
SMILESCOc1ccc(CO[C@H]2C(=O)[C@@]3(C)C(C(OC(=O)c4ccccc4)[C@]4(O)C(=O)CC[C@H]2C4(C)C)[C@](O)(CO[Si](C)(C)C)[C@@H](OS(C)(=O)=O)C[C@@H]3O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C44H66O13SSi2/c1-40(2,3)60(12,13)57-33-25-34(56-58(8,50)51)43(48,27-54-59(9,10)11)36-38(55-39(47)29-17-15-14-16-18-29)44(49)32(45)24-23-31(41(44,4)5)35(37(46)42(33,36)6)53-26-28-19-21-30(52-7)22-20-28/h14-22,31,33-36,38,48-49H,23-27H2,1-13H3/t31-,33+,34+,35-,36?,38?,42-,43+,44-/m1/s1
InChIKeyOIFCLXJTFLSTFS-PUAIOURSSA-N
MW891.24 g/mol
LogP6.47
Rot. Bonds13

About [(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

[(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 (PubChem CID 10930959) has the molecular formula C44H66O13SSi2 and a molecular weight of 891.24 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10930959
Molecular FormulaC44H66O13SSi2
Molecular Weight891.24 g/mol
Exact Mass890.38
IUPAC Name[(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
SMILESCOc1ccc(CO[C@H]2C(=O)[C@@]3(C)C(C(OC(=O)c4ccccc4)[C@]4(O)C(=O)CC[C@H]2C4(C)C)[C@](O)(CO[Si](C)(C)C)[C@@H](OS(C)(=O)=O)C[C@@H]3O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C44H66O13SSi2/c1-40(2,3)60(12,13)57-33-25-34(56-58(8,50)51)43(48,27-54-59(9,10)11)36-38(55-39(47)29-17-15-14-16-18-29)44(49)32(45)24-23-31(41(44,4)5)35(37(46)42(33,36)6)53-26-28-19-21-30(52-7)22-20-28/h14-22,31,33-36,38,48-49H,23-27H2,1-13H3/t31-,33+,34+,35-,36?,38?,42-,43+,44-/m1/s1
InChIKeyOIFCLXJTFLSTFS-PUAIOURSSA-N
XLogP6.47
TPSA181.19 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.24
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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,3S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-1-hydroxy-3-[(2R)-2-[(3S)-3-hydroxy-2,2-dimethyl-4-oxocyclohexyl]-2-[(4-methoxyphenyl)methoxy]acetyl]-3-methyl-6-methylsulfonyloxycyclohexyl]methyl benzoate
CID 11040119
(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
(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
3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one
CID 85404241
(3R)-4-[(2S,4S,6R)-6-(benzenesulfonyl)-4-[(4-methoxyphenyl)methoxy]-5,5-dimethyloxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoic acid
CID 10875774
[(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
[6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]cyclohex-3-en-1-yl]methyl benzoate
CID 169262430
[(2R,3S,4R,5R)-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2,5-dimethyloxolan-3-yl] benzoate
CID 51041279
[(1R,3S,5S,6S,7R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 10994547
(1R,8R,10R,11R)-10-[tert-butyl(dimethyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-1-methyl-4,7-dioxatricyclo[6.2.1.02,6]undec-2(6)-en-5-ol
CID 11351371

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(CO[C@H]2C(=O)[C@@]3(C)C(C(OC(=O)c4ccccc4)[C@]4(O)C(=O)CC[C@H]2C4(C)C)[C@](O)(CO[Si](C)(C)C)[C@@H](OS(C)(=O)=O)C[C@@H]3O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of [(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?
The InChIKey is OIFCLXJTFLSTFS-PUAIOURSSA-N. The full InChI is InChI=1S/C44H66O13SSi2/c1-40(2,3)60(12,13)57-33-25-34(56-58(8,50)51)43(48,27-54-59(9,10)11)36-38(55-39(47)29-17-15-14-16-18-29)44(49)32(45)24-23-31(41(44,4)5)35(37(46)42(33,36)6)53-26-28-19-21-30(52-7)22-20-28/h14-22,31,33-36,38,48-49H,23-27H2,1-13H3/t31-,33+,34+,35-,36?,38?,42-,43+,44-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 891.24 g/mol, XLogP of 6.47, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10930959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).