2-[(1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-14,26-dimethyl-8,15-dimethylidene-29-oxo-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-23-yl]acetaldehyde

C48H72O13Si — CID 44537552

IUPAC2-[(1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-14,26-dimethyl-8,15-dimethylidene-29-oxo-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-23-yl]acetaldehyde
SMILESC=C1[C@@H]2C[C@@H]3O[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC=O)O[C@H]4[C@@H](C)[C@H]3OC(=O)C[C@@H]3CC[C@@H]4O[C@@H]5[C@@H]6O[C@@H]7CC(CC[C@@H]8CC(=C)[C@@H](CC[C@@H](C[C@@H]1C)O2)O8)(O[C@@H]6[C@H]4O3)O[C@H]57
InChIInChI=1S/C48H72O13Si/c1-24-18-28-10-12-31-25(2)19-30(51-31)14-16-48-23-38-43(59-48)44-45(57-38)46(60-48)42-33(56-44)13-11-29(53-42)20-39(50)58-41-27(4)40-37(54-36(41)21-34(52-28)26(24)3)22-35(32(55-40)15-17-49)61-62(8,9)47(5,6)7/h17,24,27-38,40-46H,2-3,10-16,18-23H2,1,4-9H3/t24-,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-,37-,38+,40-,41+,42-,43-,44-,45-,46+,48?/m0/s1
InChIKeySDMLDQOVIZCIAZ-JQSXEJLWSA-N
MW885.18 g/mol
LogP6.82
Rot. Bonds4

About 2-[(1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-14,26-dimethyl-8,15-dimethylidene-29-oxo-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-23-yl]acetaldehyde

2-[(1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-14,26-dimethyl-8,15-dimethylidene-29-oxo-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-23-yl]acetaldehyde (PubChem CID 44537552) has the molecular formula C48H72O13Si and a molecular weight of 885.18 g/mol. Its IUPAC name is 2-[(1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-14,26-dimethyl-8,15-dimethylidene-29-oxo-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-23-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-14,26-dimethyl-8,15-dimethylidene-29-oxo-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-23-yl]acetaldehyde
PubChem CID44537552
Molecular FormulaC48H72O13Si
Molecular Weight885.18 g/mol
Exact Mass884.47
IUPAC Name2-[(1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-14,26-dimethyl-8,15-dimethylidene-29-oxo-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-23-yl]acetaldehyde
SMILESC=C1[C@@H]2C[C@@H]3O[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC=O)O[C@H]4[C@@H](C)[C@H]3OC(=O)C[C@@H]3CC[C@@H]4O[C@@H]5[C@@H]6O[C@@H]7CC(CC[C@@H]8CC(=C)[C@@H](CC[C@@H](C[C@@H]1C)O2)O8)(O[C@@H]6[C@H]4O3)O[C@H]57
InChIInChI=1S/C48H72O13Si/c1-24-18-28-10-12-31-25(2)19-30(51-31)14-16-48-23-38-43(59-48)44-45(57-38)46(60-48)42-33(56-44)13-11-29(53-42)20-39(50)58-41-27(4)40-37(54-36(41)21-34(52-28)26(24)3)22-35(32(55-40)15-17-49)61-62(8,9)47(5,6)7/h17,24,27-38,40-46H,2-3,10-16,18-23H2,1,4-9H3/t24-,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-,37-,38+,40-,41+,42-,43-,44-,45-,46+,48?/m0/s1
InChIKeySDMLDQOVIZCIAZ-JQSXEJLWSA-N
XLogP6.82
TPSA135.67 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.18
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[(1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-14,26-dimethyl-8,15-dimethylidene-29-oxo-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-23-yl]acetaldehyde with MolForge

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Related Compounds

(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-23-(3-dimethoxyphosphoryl-2-oxopropyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one
CID 42604067
(3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,41S)-22-hydroxy-14,26-dimethyl-8,15-dimethylidene-23-(2-oxopropyl)-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one
CID 166676074
(3S,18S,26S,36R,41S)-22-hydroxy-23-(2-hydroxyethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one
CID 148738007
(3S,6S,9S,12S,14R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one;(3S,6S,9S,12S,14R,18S,20S,22R,23S,25S,26S,27R,31R,34S,36R,40R,41S)-23-(iodomethyl)-14,26-dimethyl-8,15-dimethylidene-22-triethylsilyloxy-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one;methane
CID 157147483
(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,40R,41S)-23-[3-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]-2-oxopropyl]-14,22,26-trimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one
CID 159549016
CID 44581727
CID 44581727
(3S,6S,9S,12S,14R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
CID 73354427
E-7130
CID 155907622
CID 158379764
CID 158379764
20-(3-amino-2-hydroxypropyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
CID 23412592
CID 89291968
CID 89291968
CID 159076907
CID 159076907

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-14,26-dimethyl-8,15-dimethylidene-29-oxo-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-23-yl]acetaldehyde?
The IUPAC name of 2-[(1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-14,26-dimethyl-8,15-dimethylidene-29-oxo-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-23-yl]acetaldehyde (CID 44537552) is 2-[(1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-14,26-dimethyl-8,15-dimethylidene-29-oxo-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-23-yl]acetaldehyde.
What is the SMILES notation for 2-[(1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-14,26-dimethyl-8,15-dimethylidene-29-oxo-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-23-yl]acetaldehyde?
The canonical SMILES for 2-[(1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-14,26-dimethyl-8,15-dimethylidene-29-oxo-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-23-yl]acetaldehyde is C=C1[C@@H]2C[C@@H]3O[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC=O)O[C@H]4[C@@H](C)[C@H]3OC(=O)C[C@@H]3CC[C@@H]4O[C@@H]5[C@@H]6O[C@@H]7CC(CC[C@@H]8CC(=C)[C@@H](CC[C@@H](C[C@@H]1C)O2)O8)(O[C@@H]6[C@H]4O3)O[C@H]57.
What is the InChIKey of 2-[(1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-14,26-dimethyl-8,15-dimethylidene-29-oxo-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-23-yl]acetaldehyde?
The InChIKey is SDMLDQOVIZCIAZ-JQSXEJLWSA-N. The full InChI is InChI=1S/C48H72O13Si/c1-24-18-28-10-12-31-25(2)19-30(51-31)14-16-48-23-38-43(59-48)44-45(57-38)46(60-48)42-33(56-44)13-11-29(53-42)20-39(50)58-41-27(4)40-37(54-36(41)21-34(52-28)26(24)3)22-35(32(55-40)15-17-49)61-62(8,9)47(5,6)7/h17,24,27-38,40-46H,2-3,10-16,18-23H2,1,4-9H3/t24-,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-,37-,38+,40-,41+,42-,43-,44-,45-,46+,48?/m0/s1.
What are the key properties of 2-[(1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-14,26-dimethyl-8,15-dimethylidene-29-oxo-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-23-yl]acetaldehyde?
2-[(1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-14,26-dimethyl-8,15-dimethylidene-29-oxo-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-23-yl]acetaldehyde has a molecular weight of 885.18 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-14,26-dimethyl-8,15-dimethylidene-29-oxo-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-23-yl]acetaldehyde is sourced from PubChem (CID 44537552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).