[(6S)-6-[(1S,3R,8S,10R,12S,14R,15R,17R)-6,6-ditert-butyl-14-hydroxy-15,17-dimethyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-6-hydroxy-4-oxohexyl] 2,2-dimethylpropanoate

C33H58O10Si — CID 11556453

IUPAC[(6S)-6-[(1S,3R,8S,10R,12S,14R,15R,17R)-6,6-ditert-butyl-14-hydroxy-15,17-dimethyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-6-hydroxy-4-oxohexyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCC(=O)C[C@H](O)[C@]1(C)O[C@]2(C)C[C@@H]3O[C@@H]4CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]4C[C@H]3O[C@H]2C[C@H]1O
InChIInChI=1S/C33H58O10Si/c1-29(2,3)28(37)38-14-12-13-20(34)15-25(35)33(11)26(36)17-27-32(10,43-33)18-23-21(41-27)16-22-24(40-23)19-39-44(42-22,30(4,5)6)31(7,8)9/h21-27,35-36H,12-19H2,1-11H3/t21-,22+,23+,24-,25+,26-,27+,32-,33+/m1/s1
InChIKeyPLELLAUMTVSOOH-AQEYNZQNSA-N
MW642.90 g/mol
LogP4.75
Rot. Bonds7

About [(6S)-6-[(1S,3R,8S,10R,12S,14R,15R,17R)-6,6-ditert-butyl-14-hydroxy-15,17-dimethyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-6-hydroxy-4-oxohexyl] 2,2-dimethylpropanoate

[(6S)-6-[(1S,3R,8S,10R,12S,14R,15R,17R)-6,6-ditert-butyl-14-hydroxy-15,17-dimethyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-6-hydroxy-4-oxohexyl] 2,2-dimethylpropanoate (PubChem CID 11556453) has the molecular formula C33H58O10Si and a molecular weight of 642.90 g/mol. Its IUPAC name is [(6S)-6-[(1S,3R,8S,10R,12S,14R,15R,17R)-6,6-ditert-butyl-14-hydroxy-15,17-dimethyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-6-hydroxy-4-oxohexyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(6S)-6-[(1S,3R,8S,10R,12S,14R,15R,17R)-6,6-ditert-butyl-14-hydroxy-15,17-dimethyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-6-hydroxy-4-oxohexyl] 2,2-dimethylpropanoate
PubChem CID11556453
Molecular FormulaC33H58O10Si
Molecular Weight642.90 g/mol
Exact Mass642.38
IUPAC Name[(6S)-6-[(1S,3R,8S,10R,12S,14R,15R,17R)-6,6-ditert-butyl-14-hydroxy-15,17-dimethyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-6-hydroxy-4-oxohexyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCC(=O)C[C@H](O)[C@]1(C)O[C@]2(C)C[C@@H]3O[C@@H]4CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]4C[C@H]3O[C@H]2C[C@H]1O
InChIInChI=1S/C33H58O10Si/c1-29(2,3)28(37)38-14-12-13-20(34)15-25(35)33(11)26(36)17-27-32(10,43-33)18-23-21(41-27)16-22-24(40-23)19-39-44(42-22,30(4,5)6)31(7,8)9/h21-27,35-36H,12-19H2,1-11H3/t21-,22+,23+,24-,25+,26-,27+,32-,33+/m1/s1
InChIKeyPLELLAUMTVSOOH-AQEYNZQNSA-N
XLogP4.75
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.90
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(6S)-6-[(1S,3R,8S,10R,12S,14R,15R,17R)-6,6-ditert-butyl-14-hydroxy-15,17-dimethyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-6-hydroxy-4-oxohexyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(1R,3R,5S,6R,8S,10R,12S,14S)-12-acetyloxy-14-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-yl] 2,2-dimethylpropanoate
CID 134882617
methyl 2-((2R,3R,5R,6S)-6-((2R,3R,4R,6R)-6-((2S,3S,5S)-5-ethyl-5-((2R,5R,6S)-5-ethyl-6-methyl-5-((triethylsilyl)oxy)tetrahydro-2H-pyran-2-yl)-3-methyltetrahydrofuran-2-yl)-3-hydroxy-4-methyl-5-oxooctan-2-yl)-3,5-dimethyltetrahydro-2H-pyran-2-yl)acetate
CID 154731518
methyl 2-((2R,3R,5R,6S)-6-((2R,3R,4S,6R)-6-((2S,3S,5S)-5-ethyl-5-((2R,5R,6S)-5-ethyl-6-methyl-5-((triethylsilyl)oxy)tetrahydro-2H-pyran-2-yl)-3-methyltetrahydrofuran-2-yl)-3-hydroxy-4-methyl-5-oxooctan-2-yl)-3,5-dimethyltetrahydro-2H-pyran-2-yl)acetate
CID 154731539
2-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-3'-hydroxy-4',14-dimethylspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]acetic acid
CID 157445872
(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2S)-4-hydroxybutan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(1S,3R,8R,10S,14S)-6,6-ditert-butyl-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-one;sulfide
CID 158777004
(4aR,6S,7S,8aR)-2,2-ditert-butyl-6-[(2R)-1-hydroxypropan-2-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one
CID 158901546
1-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-3'-hydroxy-4',14-dimethylspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]propan-2-one
CID 160153634
3-[(1S,3R,5S,10R,12S,14R,16S,17S,19S,21R)-7,7-ditert-butyl-17-hydroxy-14,16-dimethyl-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]propyl 2,2-dimethylpropanoate
CID 11570907
ethyl 2-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4-(methoxymethoxy)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate
CID 11958171
methyl 3-[(2R,3S,4aR,6R,8S,8aS)-8-hydroxy-6-(3-hydroxypropyl)-2-methyl-3-triethylsilyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propanoate
CID 16043585
(2S,3R,4R,4aS,7S,8S,8aS)-3-hydroxy-2,4,7,8a-tetramethyl-8-triethylsilyloxy-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-6-one
CID 25023656
ethyl 2-[(1S,3R,8S,10R,12S,13R)-6,6-ditert-butyl-13-hydroxy-13-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]acetate
CID 46901649

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-[(1S,3R,8S,10R,12S,14R,15R,17R)-6,6-ditert-butyl-14-hydroxy-15,17-dimethyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-6-hydroxy-4-oxohexyl] 2,2-dimethylpropanoate?
The IUPAC name of [(6S)-6-[(1S,3R,8S,10R,12S,14R,15R,17R)-6,6-ditert-butyl-14-hydroxy-15,17-dimethyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-6-hydroxy-4-oxohexyl] 2,2-dimethylpropanoate (CID 11556453) is [(6S)-6-[(1S,3R,8S,10R,12S,14R,15R,17R)-6,6-ditert-butyl-14-hydroxy-15,17-dimethyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-6-hydroxy-4-oxohexyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(6S)-6-[(1S,3R,8S,10R,12S,14R,15R,17R)-6,6-ditert-butyl-14-hydroxy-15,17-dimethyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-6-hydroxy-4-oxohexyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(6S)-6-[(1S,3R,8S,10R,12S,14R,15R,17R)-6,6-ditert-butyl-14-hydroxy-15,17-dimethyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-6-hydroxy-4-oxohexyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCCC(=O)C[C@H](O)[C@]1(C)O[C@]2(C)C[C@@H]3O[C@@H]4CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]4C[C@H]3O[C@H]2C[C@H]1O.
What is the InChIKey of [(6S)-6-[(1S,3R,8S,10R,12S,14R,15R,17R)-6,6-ditert-butyl-14-hydroxy-15,17-dimethyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-6-hydroxy-4-oxohexyl] 2,2-dimethylpropanoate?
The InChIKey is PLELLAUMTVSOOH-AQEYNZQNSA-N. The full InChI is InChI=1S/C33H58O10Si/c1-29(2,3)28(37)38-14-12-13-20(34)15-25(35)33(11)26(36)17-27-32(10,43-33)18-23-21(41-27)16-22-24(40-23)19-39-44(42-22,30(4,5)6)31(7,8)9/h21-27,35-36H,12-19H2,1-11H3/t21-,22+,23+,24-,25+,26-,27+,32-,33+/m1/s1.
What are the key properties of [(6S)-6-[(1S,3R,8S,10R,12S,14R,15R,17R)-6,6-ditert-butyl-14-hydroxy-15,17-dimethyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-6-hydroxy-4-oxohexyl] 2,2-dimethylpropanoate?
[(6S)-6-[(1S,3R,8S,10R,12S,14R,15R,17R)-6,6-ditert-butyl-14-hydroxy-15,17-dimethyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-6-hydroxy-4-oxohexyl] 2,2-dimethylpropanoate has a molecular weight of 642.90 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-[(1S,3R,8S,10R,12S,14R,15R,17R)-6,6-ditert-butyl-14-hydroxy-15,17-dimethyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-6-hydroxy-4-oxohexyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11556453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).