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

C33H58O9Si — CID 11570907

IUPAC3-[(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
SMILESCC(C)(C)C(=O)OCCC[C@H]1C[C@H](O)[C@]2(C)O[C@]3(C)C[C@@H]4O[C@@H]5CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]5C[C@H]4O[C@H]3C[C@H]2O1
InChIInChI=1S/C33H58O9Si/c1-29(2,3)28(35)36-14-12-13-20-15-25(34)33(11)27(38-20)17-26-32(10,42-33)18-23-21(40-26)16-22-24(39-23)19-37-43(41-22,30(4,5)6)31(7,8)9/h20-27,34H,12-19H2,1-11H3/t20-,21+,22-,23-,24+,25-,26-,27+,32+,33-/m0/s1
InChIKeyOUSBJDZWISWYJS-OWNYDWPJSA-N
MW626.90 g/mol
LogP5.58
Rot. Bonds4

About 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

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 (PubChem CID 11570907) has the molecular formula C33H58O9Si and a molecular weight of 626.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID11570907
Molecular FormulaC33H58O9Si
Molecular Weight626.90 g/mol
Exact Mass626.39
IUPAC Name3-[(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
SMILESCC(C)(C)C(=O)OCCC[C@H]1C[C@H](O)[C@]2(C)O[C@]3(C)C[C@@H]4O[C@@H]5CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]5C[C@H]4O[C@H]3C[C@H]2O1
InChIInChI=1S/C33H58O9Si/c1-29(2,3)28(35)36-14-12-13-20-15-25(34)33(11)27(38-20)17-26-32(10,42-33)18-23-21(40-26)16-22-24(39-23)19-37-43(41-22,30(4,5)6)31(7,8)9/h20-27,34H,12-19H2,1-11H3/t20-,21+,22-,23-,24+,25-,26-,27+,32+,33-/m0/s1
InChIKeyOUSBJDZWISWYJS-OWNYDWPJSA-N
XLogP5.58
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.90
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-acetyloxy-27-hydroxy-29-(3-hydroxypropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-11-yl]methyl acetate
CID 11251276
(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
3-[(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-hydroxy-3,4a-dimethyl-2,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]propyl 2,2-dimethylpropanoate
CID 11250545
[(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
3-[(1R,3R,4S,6R,8R,10S,12R,13S)-13-hydroxy-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]propyl 2,2-dimethylpropanoate
CID 11967133
3-[(2R,3S,4aR,6R,8S,8aR)-3-hydroxy-2-methyl-8-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate
CID 15785515
(1R,3R,5S,10R,12S,14R,16S,18R,19S,21S,22S)-19-[(2S)-4-hydroxybutan-2-yl]-7,7,12,21-tetramethyl-22-tri(propan-2-yl)silyloxy-2,6,8,11,15,20-hexaoxapentacyclo[12.8.0.03,12.05,10.016,21]docosan-18-ol
CID 16120483
2-[(1S,3R,5S,10R,12R,13R,14S,16S,18R,19S,21R)-7,7-ditert-butyl-18-hydroxy-12,21-dimethyl-13-triethylsilyloxy-2,6,8,11,15,20-hexaoxa-7-silapentacyclo[12.8.0.03,12.05,10.016,21]docosan-19-yl]ethyl 2,2-dimethylpropanoate
CID 52916554
[(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-11-(1-acetyloxyheptyl)-27-hydroxy-29-(3-hydroxypropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontan-10-yl] acetate
CID 101754653

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C(=O)OCCC[C@H]1C[C@H](O)[C@]2(C)O[C@]3(C)C[C@@H]4O[C@@H]5CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]5C[C@H]4O[C@H]3C[C@H]2O1.
What is the InChIKey of 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?
The InChIKey is OUSBJDZWISWYJS-OWNYDWPJSA-N. The full InChI is InChI=1S/C33H58O9Si/c1-29(2,3)28(35)36-14-12-13-20-15-25(34)33(11)27(38-20)17-26-32(10,42-33)18-23-21(40-26)16-22-24(39-23)19-37-43(41-22,30(4,5)6)31(7,8)9/h20-27,34H,12-19H2,1-11H3/t20-,21+,22-,23-,24+,25-,26-,27+,32+,33-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 626.90 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11570907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).