[(E,3R,8R,10S,13R,14S,15R,17S)-3,7,8,15-tetramethyl-5-methylidene-12-oxo-8,10,13,14-tetrakis(triethylsilyloxy)-17-trimethylsilyloxyoctadec-6-enyl] acetate

C52H108O8Si5 — CID 24898213

IUPAC[(E,3R,8R,10S,13R,14S,15R,17S)-3,7,8,15-tetramethyl-5-methylidene-12-oxo-8,10,13,14-tetrakis(triethylsilyloxy)-17-trimethylsilyloxyoctadec-6-enyl] acetate
SMILESC=C(/C=C(\C)[C@@](C)(C[C@@H](CC(=O)[C@H](O[Si](CC)(CC)CC)[C@@H](O[Si](CC)(CC)CC)[C@H](C)C[C@H](C)O[Si](C)(C)C)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC)C[C@@H](C)CCOC(C)=O
InChIInChI=1S/C52H108O8Si5/c1-23-62(24-2,25-3)57-48(41-52(19,60-65(32-10,33-11)34-12)45(16)38-43(14)37-42(13)35-36-55-47(18)53)40-49(54)51(59-64(29-7,30-8)31-9)50(58-63(26-4,27-5)28-6)44(15)39-46(17)56-61(20,21)22/h38,42,44,46,48,50-51H,14,23-37,39-41H2,1-13,15-22H3/b45-38+/t42-,44+,46-,48+,50-,51-,52+/m0/s1
InChIKeyUHYKGZXKLMXDTI-LDBDRTELSA-N
MW1001.86 g/mol
LogP16.04
Rot. Bonds38

About [(E,3R,8R,10S,13R,14S,15R,17S)-3,7,8,15-tetramethyl-5-methylidene-12-oxo-8,10,13,14-tetrakis(triethylsilyloxy)-17-trimethylsilyloxyoctadec-6-enyl] acetate

[(E,3R,8R,10S,13R,14S,15R,17S)-3,7,8,15-tetramethyl-5-methylidene-12-oxo-8,10,13,14-tetrakis(triethylsilyloxy)-17-trimethylsilyloxyoctadec-6-enyl] acetate (PubChem CID 24898213) has the molecular formula C52H108O8Si5 and a molecular weight of 1001.86 g/mol. Its IUPAC name is [(E,3R,8R,10S,13R,14S,15R,17S)-3,7,8,15-tetramethyl-5-methylidene-12-oxo-8,10,13,14-tetrakis(triethylsilyloxy)-17-trimethylsilyloxyoctadec-6-enyl] acetate.

Molecular Properties

Compound Name[(E,3R,8R,10S,13R,14S,15R,17S)-3,7,8,15-tetramethyl-5-methylidene-12-oxo-8,10,13,14-tetrakis(triethylsilyloxy)-17-trimethylsilyloxyoctadec-6-enyl] acetate
PubChem CID24898213
Molecular FormulaC52H108O8Si5
Molecular Weight1001.86 g/mol
Exact Mass1000.69
IUPAC Name[(E,3R,8R,10S,13R,14S,15R,17S)-3,7,8,15-tetramethyl-5-methylidene-12-oxo-8,10,13,14-tetrakis(triethylsilyloxy)-17-trimethylsilyloxyoctadec-6-enyl] acetate
SMILESC=C(/C=C(\C)[C@@](C)(C[C@@H](CC(=O)[C@H](O[Si](CC)(CC)CC)[C@@H](O[Si](CC)(CC)CC)[C@H](C)C[C@H](C)O[Si](C)(C)C)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC)C[C@@H](C)CCOC(C)=O
InChIInChI=1S/C52H108O8Si5/c1-23-62(24-2,25-3)57-48(41-52(19,60-65(32-10,33-11)34-12)45(16)38-43(14)37-42(13)35-36-55-47(18)53)40-49(54)51(59-64(29-7,30-8)31-9)50(58-63(26-4,27-5)28-6)44(15)39-46(17)56-61(20,21)22/h38,42,44,46,48,50-51H,14,23-37,39-41H2,1-13,15-22H3/b45-38+/t42-,44+,46-,48+,50-,51-,52+/m0/s1
InChIKeyUHYKGZXKLMXDTI-LDBDRTELSA-N
XLogP16.04
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.86
LogP ≤ 516.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(E,3R,8R,10S,13R,14S,15R,17S)-3,7,8,15-tetramethyl-5-methylidene-12-oxo-8,10,13,14-tetrakis(triethylsilyloxy)-17-trimethylsilyloxyoctadec-6-enyl] acetate with MolForge

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Related Compounds

methyl (E,2R,3S,4S,5R,6S,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
CID 102399782
ethyl (3E,5S,6R,7R,8E,10Z,13E,17S,18R)-10-bromo-5,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14,18-trimethyl-19-oxocyclononadeca-3,8,10,13-tetraene-1-carboxylate
CID 11228277
(3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-3,8,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione
CID 11263235
prop-2-enyl (E,2R,3S,4S,5R,6S,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
CID 11468249
(3E,9E,12S,15E,17R,19S,22R,23S,24R,26S)-3,12,16,17,24,26-hexamethyl-14-methylidene-17,19,22,23-tetrakis(triethylsilyloxy)-1-oxacyclohexacosa-3,9,15-triene-2,8,21-trione
CID 24898432
(1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2S,3R,4E,6E)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylocta-4,6-dien-2-yl]-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one
CID 44254271
tert-butyl (3R,5S,6R,7R,8E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-triethylsilyloxyundeca-8,10-dienoate
CID 57342058
tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
CID 57342229
(3R,4S,5S,7R,8R,9E,11S,14S,15R,17R)-3,8,14-tris[[tert-butyl(dimethyl)silyl]oxy]-17-[(1S,2E,4S,5Z)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone
CID 101857183
(E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-7,13-bis[[tert-butyl(dimethyl)silyl]oxy]-2,17-dihydroxy-3-methoxy-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoic acid
CID 102399785
(1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-7-[(2S,3S,4R,5E,7E)-2,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6-dimethylnona-5,7-dienyl]-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one
CID 134830909
(E,2R,3S,4S,5R,6S,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-11-oxo-5-triethylsilyloxydodec-8-enoic acid
CID 134866213

Frequently Asked Questions

What is the IUPAC name of [(E,3R,8R,10S,13R,14S,15R,17S)-3,7,8,15-tetramethyl-5-methylidene-12-oxo-8,10,13,14-tetrakis(triethylsilyloxy)-17-trimethylsilyloxyoctadec-6-enyl] acetate?
The IUPAC name of [(E,3R,8R,10S,13R,14S,15R,17S)-3,7,8,15-tetramethyl-5-methylidene-12-oxo-8,10,13,14-tetrakis(triethylsilyloxy)-17-trimethylsilyloxyoctadec-6-enyl] acetate (CID 24898213) is [(E,3R,8R,10S,13R,14S,15R,17S)-3,7,8,15-tetramethyl-5-methylidene-12-oxo-8,10,13,14-tetrakis(triethylsilyloxy)-17-trimethylsilyloxyoctadec-6-enyl] acetate.
What is the SMILES notation for [(E,3R,8R,10S,13R,14S,15R,17S)-3,7,8,15-tetramethyl-5-methylidene-12-oxo-8,10,13,14-tetrakis(triethylsilyloxy)-17-trimethylsilyloxyoctadec-6-enyl] acetate?
The canonical SMILES for [(E,3R,8R,10S,13R,14S,15R,17S)-3,7,8,15-tetramethyl-5-methylidene-12-oxo-8,10,13,14-tetrakis(triethylsilyloxy)-17-trimethylsilyloxyoctadec-6-enyl] acetate is C=C(/C=C(\C)[C@@](C)(C[C@@H](CC(=O)[C@H](O[Si](CC)(CC)CC)[C@@H](O[Si](CC)(CC)CC)[C@H](C)C[C@H](C)O[Si](C)(C)C)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC)C[C@@H](C)CCOC(C)=O.
What is the InChIKey of [(E,3R,8R,10S,13R,14S,15R,17S)-3,7,8,15-tetramethyl-5-methylidene-12-oxo-8,10,13,14-tetrakis(triethylsilyloxy)-17-trimethylsilyloxyoctadec-6-enyl] acetate?
The InChIKey is UHYKGZXKLMXDTI-LDBDRTELSA-N. The full InChI is InChI=1S/C52H108O8Si5/c1-23-62(24-2,25-3)57-48(41-52(19,60-65(32-10,33-11)34-12)45(16)38-43(14)37-42(13)35-36-55-47(18)53)40-49(54)51(59-64(29-7,30-8)31-9)50(58-63(26-4,27-5)28-6)44(15)39-46(17)56-61(20,21)22/h38,42,44,46,48,50-51H,14,23-37,39-41H2,1-13,15-22H3/b45-38+/t42-,44+,46-,48+,50-,51-,52+/m0/s1.
What are the key properties of [(E,3R,8R,10S,13R,14S,15R,17S)-3,7,8,15-tetramethyl-5-methylidene-12-oxo-8,10,13,14-tetrakis(triethylsilyloxy)-17-trimethylsilyloxyoctadec-6-enyl] acetate?
[(E,3R,8R,10S,13R,14S,15R,17S)-3,7,8,15-tetramethyl-5-methylidene-12-oxo-8,10,13,14-tetrakis(triethylsilyloxy)-17-trimethylsilyloxyoctadec-6-enyl] acetate has a molecular weight of 1001.86 g/mol, XLogP of 16.04, 38 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,8R,10S,13R,14S,15R,17S)-3,7,8,15-tetramethyl-5-methylidene-12-oxo-8,10,13,14-tetrakis(triethylsilyloxy)-17-trimethylsilyloxyoctadec-6-enyl] acetate is sourced from PubChem (CID 24898213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).