(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-29-(3-hydroxypropyl)-3,5,10,24,26-pentamethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacont-8-en-27-ol

C49H86O12Si2 — CID 11205302

IUPAC(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-29-(3-hydroxypropyl)-3,5,10,24,26-pentamethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacont-8-en-27-ol
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@H]2C[C@H]3O[C@H]4CC[C@H]5O[C@H]6C[C@@]7(C)O[C@@]8(C)[C@@H](O)C[C@H](CCCO)O[C@@H]8C[C@@H]7O[C@@H]6C[C@@H]5O[C@]4(C)C[C@]3(C)O[C@@H]2C=C[C@]1(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C49H86O12Si2/c1-43(2,3)62(12,13)52-28-42-45(7,61-63(14,15)44(4,5)6)21-20-32-34(56-42)25-39-48(10,58-32)29-47(9)38(57-39)19-18-31-35(59-47)24-33-36(54-31)27-46(8)40(55-33)26-41-49(11,60-46)37(51)23-30(53-41)17-16-22-50/h20-21,30-42,50-51H,16-19,22-29H2,1-15H3/t30-,31+,32+,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,45-,46+,47+,48-,49-/m0/s1
InChIKeyFKAAHDIJMCICHY-OCEXBKJXSA-N
MW923.39 g/mol
LogP8.30
Rot. Bonds8

About (1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-29-(3-hydroxypropyl)-3,5,10,24,26-pentamethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacont-8-en-27-ol

(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-29-(3-hydroxypropyl)-3,5,10,24,26-pentamethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacont-8-en-27-ol (PubChem CID 11205302) has the molecular formula C49H86O12Si2 and a molecular weight of 923.39 g/mol. Its IUPAC name is (1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-29-(3-hydroxypropyl)-3,5,10,24,26-pentamethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacont-8-en-27-ol.

Molecular Properties

Compound Name(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-29-(3-hydroxypropyl)-3,5,10,24,26-pentamethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacont-8-en-27-ol
PubChem CID11205302
Molecular FormulaC49H86O12Si2
Molecular Weight923.39 g/mol
Exact Mass922.57
IUPAC Name(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-29-(3-hydroxypropyl)-3,5,10,24,26-pentamethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacont-8-en-27-ol
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@H]2C[C@H]3O[C@H]4CC[C@H]5O[C@H]6C[C@@]7(C)O[C@@]8(C)[C@@H](O)C[C@H](CCCO)O[C@@H]8C[C@@H]7O[C@@H]6C[C@@H]5O[C@]4(C)C[C@]3(C)O[C@@H]2C=C[C@]1(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C49H86O12Si2/c1-43(2,3)62(12,13)52-28-42-45(7,61-63(14,15)44(4,5)6)21-20-32-34(56-42)25-39-48(10,58-32)29-47(9)38(57-39)19-18-31-35(59-47)24-33-36(54-31)27-46(8)40(55-33)26-41-49(11,60-46)37(51)23-30(53-41)17-16-22-50/h20-21,30-42,50-51H,16-19,22-29H2,1-15H3/t30-,31+,32+,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,45-,46+,47+,48-,49-/m0/s1
InChIKeyFKAAHDIJMCICHY-OCEXBKJXSA-N
XLogP8.30
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.39
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-29-(3-hydroxypropyl)-3,5,10,24,26-pentamethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacont-8-en-27-ol with MolForge

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Related Compounds

[(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26R,27S,29S,31R,33S,35R)-10-[tert-butyl(dimethyl)silyl]oxy-29-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,5,10,24,26-pentamethyl-27-tri(propan-2-yl)silyloxy-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacont-8-en-11-yl]methanol
CID 11389227
(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-11-[(Z)-hept-1-enyl]-29-(3-hydroxypropyl)-3,5,10,24,26-pentamethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacont-8-ene-10,27-diol
CID 11320225
(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-11-[(1Z,3E)-hepta-1,3-dienyl]-29-(3-hydroxypropyl)-3,5,10,24,26-pentamethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacont-8-ene-10,27-diol
CID 11251257
(1R,3S,6R,7S,9R,11S,13R,16S,17R,19S)-16-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[[(1R,3R,5S,6R,8S,10R,12S,14S)-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-dimethyl-5-triethylsilyloxy-14-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]-9,11,16-trimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-14-en-6-ol
CID 11686864
29-(3-aminopropyl)-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]hexatriacontane-10,10,11,27-tetramine
CID 163882181
(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-27-(3-hydroxypropyl)-3,9,27-trimethyl-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontane-10,28-diol
CID 11227485
2-[(1R,3S,5R,7R,8S,10R,12R,13S,15R,17S,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-3,40,46-trimethyl-8,13,47-tris(triethylsilyloxy)-2,6,11,16,20,24,28,33,37,41,45,50,55,59-tetradecaoxatetradecacyclo[30.29.0.03,29.05,27.07,25.010,23.012,21.015,19.034,60.036,58.038,56.040,54.042,51.044,49]henhexacontan-17-yl]ethanol
CID 11412276
(1S,3R,5S,7R,9S,10R,12S,14R,17S,19R,21S,23R,25S,26R,28S,29Z,32R)-9,26-bis(hydroxymethyl)-7,9,14,17,19,26-hexamethyl-4,8,13,18,22,27,33-heptaoxaheptacyclo[17.14.0.03,17.05,14.07,12.021,32.023,28]tritriacont-29-ene-10,25-diol
CID 102423648
(1R,3S,5R,6S,8R,10S,12R,13S)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[3-[(4-methoxyphenyl)methoxy]propyl]-3,5-dimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol
CID 11592732
tert-butyl-[3-[(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-6-[tert-butyl(dimethyl)silyl]oxy-6,12-dimethyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-7-yl]propoxy]-dimethylsilane
CID 100923567
6-[25-[11-(1,2-dihydroxy-4,5-dimethyloct-7-enyl)-35-hydroxy-14,16,18,32,34,39,42,44-octamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-34-yl]-9,13-dihydroxy-3,7,14,19,30-pentamethyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.12.0.03,16.05,14.07,12.021,30.023,28]hentriacontan-10-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4,7-triol
CID 163052740
tert-butyl-[[(4S,6S)-6-butyl-2,2-dimethyl-1,3-dioxan-4-yl]methoxy]-dimethylsilane
CID 101195176

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-29-(3-hydroxypropyl)-3,5,10,24,26-pentamethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacont-8-en-27-ol?
The IUPAC name of (1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-29-(3-hydroxypropyl)-3,5,10,24,26-pentamethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacont-8-en-27-ol (CID 11205302) is (1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-29-(3-hydroxypropyl)-3,5,10,24,26-pentamethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacont-8-en-27-ol.
What is the SMILES notation for (1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-29-(3-hydroxypropyl)-3,5,10,24,26-pentamethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacont-8-en-27-ol?
The canonical SMILES for (1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-29-(3-hydroxypropyl)-3,5,10,24,26-pentamethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacont-8-en-27-ol is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H]2C[C@H]3O[C@H]4CC[C@H]5O[C@H]6C[C@@]7(C)O[C@@]8(C)[C@@H](O)C[C@H](CCCO)O[C@@H]8C[C@@H]7O[C@@H]6C[C@@H]5O[C@]4(C)C[C@]3(C)O[C@@H]2C=C[C@]1(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-29-(3-hydroxypropyl)-3,5,10,24,26-pentamethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacont-8-en-27-ol?
The InChIKey is FKAAHDIJMCICHY-OCEXBKJXSA-N. The full InChI is InChI=1S/C49H86O12Si2/c1-43(2,3)62(12,13)52-28-42-45(7,61-63(14,15)44(4,5)6)21-20-32-34(56-42)25-39-48(10,58-32)29-47(9)38(57-39)19-18-31-35(59-47)24-33-36(54-31)27-46(8)40(55-33)26-41-49(11,60-46)37(51)23-30(53-41)17-16-22-50/h20-21,30-42,50-51H,16-19,22-29H2,1-15H3/t30-,31+,32+,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,45-,46+,47+,48-,49-/m0/s1.
What are the key properties of (1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-29-(3-hydroxypropyl)-3,5,10,24,26-pentamethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacont-8-en-27-ol?
(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-29-(3-hydroxypropyl)-3,5,10,24,26-pentamethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacont-8-en-27-ol has a molecular weight of 923.39 g/mol, XLogP of 8.30, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-29-(3-hydroxypropyl)-3,5,10,24,26-pentamethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacont-8-en-27-ol is sourced from PubChem (CID 11205302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).