prop-2-enyl (2R,3S,4S,5R,6S,7R,8E,10S,13S,14R,15S,16S,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-16-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-15-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,18,20-heptamethyl-11-oxo-5-triethylsilyloxytricosa-8,18,21-trienoate

C87H140O13Si4 — CID 12000209

IUPACprop-2-enyl (2R,3S,4S,5R,6S,7R,8E,10S,13S,14R,15S,16S,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-16-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-15-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,18,20-heptamethyl-11-oxo-5-triethylsilyloxytricosa-8,18,21-trienoate
SMILESC=CCOC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC)[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)C(=O)C[C@H](O)[C@@H](C)[C@H](OCc1ccc(OC)cc1)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@@H](C)/C=C\C
InChIInChI=1S/C87H140O13Si4/c1-31-42-61(6)56-63(8)78(98-102(27,28)85(16,17)18)74(60-96-87(69-43-38-36-39-44-69,70-45-40-37-41-46-70)71-49-53-73(92-23)54-50-71)80(95-59-68-47-51-72(91-22)52-48-68)65(10)76(89)58-75(88)62(7)57-64(9)77(97-101(25,26)84(13,14)15)66(11)79(100-104(33-3,34-4)35-5)67(12)81(93-24)82(83(90)94-55-32-2)99-103(29,30)86(19,20)21/h31-32,36-54,56-57,61-62,65-67,74,76-82,89H,2,33-35,55,58-60H2,1,3-30H3/b42-31-,63-56+,64-57+/t61-,62-,65+,66+,67+,74+,76-,77-,78+,79-,80-,81-,82+/m0/s1
InChIKeyUBAOMWSRLGLLSR-LQXKOEFHSA-N
MW1506.41 g/mol
LogP21.49
Rot. Bonds43

About prop-2-enyl (2R,3S,4S,5R,6S,7R,8E,10S,13S,14R,15S,16S,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-16-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-15-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,18,20-heptamethyl-11-oxo-5-triethylsilyloxytricosa-8,18,21-trienoate

prop-2-enyl (2R,3S,4S,5R,6S,7R,8E,10S,13S,14R,15S,16S,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-16-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-15-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,18,20-heptamethyl-11-oxo-5-triethylsilyloxytricosa-8,18,21-trienoate (PubChem CID 12000209) has the molecular formula C87H140O13Si4 and a molecular weight of 1506.41 g/mol. Its IUPAC name is prop-2-enyl (2R,3S,4S,5R,6S,7R,8E,10S,13S,14R,15S,16S,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-16-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-15-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,18,20-heptamethyl-11-oxo-5-triethylsilyloxytricosa-8,18,21-trienoate.

Molecular Properties

Compound Nameprop-2-enyl (2R,3S,4S,5R,6S,7R,8E,10S,13S,14R,15S,16S,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-16-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-15-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,18,20-heptamethyl-11-oxo-5-triethylsilyloxytricosa-8,18,21-trienoate
PubChem CID12000209
Molecular FormulaC87H140O13Si4
Molecular Weight1506.41 g/mol
Exact Mass1504.94
IUPAC Nameprop-2-enyl (2R,3S,4S,5R,6S,7R,8E,10S,13S,14R,15S,16S,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-16-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-15-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,18,20-heptamethyl-11-oxo-5-triethylsilyloxytricosa-8,18,21-trienoate
SMILESC=CCOC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC)[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)C(=O)C[C@H](O)[C@@H](C)[C@H](OCc1ccc(OC)cc1)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@@H](C)/C=C\C
InChIInChI=1S/C87H140O13Si4/c1-31-42-61(6)56-63(8)78(98-102(27,28)85(16,17)18)74(60-96-87(69-43-38-36-39-44-69,70-45-40-37-41-46-70)71-49-53-73(92-23)54-50-71)80(95-59-68-47-51-72(91-22)52-48-68)65(10)76(89)58-75(88)62(7)57-64(9)77(97-101(25,26)84(13,14)15)66(11)79(100-104(33-3,34-4)35-5)67(12)81(93-24)82(83(90)94-55-32-2)99-103(29,30)86(19,20)21/h31-32,36-54,56-57,61-62,65-67,74,76-82,89H,2,33-35,55,58-60H2,1,3-30H3/b42-31-,63-56+,64-57+/t61-,62-,65+,66+,67+,74+,76-,77-,78+,79-,80-,81-,82+/m0/s1
InChIKeyUBAOMWSRLGLLSR-LQXKOEFHSA-N
XLogP21.49
TPSA146.67 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds43
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001506.41
LogP ≤ 521.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze prop-2-enyl (2R,3S,4S,5R,6S,7R,8E,10S,13S,14R,15S,16S,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-16-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-15-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,18,20-heptamethyl-11-oxo-5-triethylsilyloxytricosa-8,18,21-trienoate with MolForge

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Related Compounds

(E,2R,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3S,4S,5S,6S,7E,9S,10Z)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-3,7,9-trimethyl-6-(2-trimethylsilylethoxymethoxy)dodeca-7,10-dienyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-enoic acid
CID 23629339
(3R,4R,5E,7S,8S,9E,11R,12S,13R,14S)-11,15-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[tert-butyl(diphenyl)silyl]oxy-3,13-bis[(4-methoxyphenyl)methoxy]-4,8,10,12,14-pentamethylpentadeca-5,9-dien-7-ol
CID 102380785
(2S,3R,4R,8R,9S,10S)-8-hydroxy-2-methoxy-4-[(4-methoxyphenyl)methoxy]-5,5,9-trimethyl-12-phenylmethoxy-3,10-bis(triethylsilyloxy)-1-[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-trityloxypropan-2-yl]-1,3-dioxan-4-yl]dodecan-6-one
CID 11094415
(5R,6S,7R,8S,9S,10R)-9-[tert-butyl(dimethyl)silyl]oxy-11-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,6,8,10-tetramethyl-7-triethylsilyloxyundecan-3-one
CID 23246877
(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal
CID 59015200
tert-butyl-[(E,7R,8S,9R,13R,14S,15S,16R,17R)-8-[tert-butyl(dimethyl)silyl]oxy-16-[(4-methoxyphenyl)methoxy]-7,9,11,13,15,17-hexamethyl-14-[methyl-di(propan-2-yl)silyl]oxy-18-triethylsilyloxyoctadec-10-en-5-ynoxy]-diphenylsilane
CID 100967650
ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyldodeca-2,10-dienoate
CID 101257963
(E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal
CID 11750897
(E,4R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-8-trityloxyoct-2-en-4-ol
CID 59891823
tert-butyl-[(Z,1R,2R,3S,4R)-1-ethyl-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-5-trimethylsilyloxyhept-5-enoxy]-dimethylsilane
CID 11827311
(2R,3R,4R,5R,7R,8S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethyl-1-phenylmethoxyundecane-5,7-diol
CID 10865040
[(3S,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pent-1-yn-3-yl]oxy-triethylsilane
CID 102074139

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,3S,4S,5R,6S,7R,8E,10S,13S,14R,15S,16S,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-16-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-15-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,18,20-heptamethyl-11-oxo-5-triethylsilyloxytricosa-8,18,21-trienoate?
The IUPAC name of prop-2-enyl (2R,3S,4S,5R,6S,7R,8E,10S,13S,14R,15S,16S,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-16-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-15-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,18,20-heptamethyl-11-oxo-5-triethylsilyloxytricosa-8,18,21-trienoate (CID 12000209) is prop-2-enyl (2R,3S,4S,5R,6S,7R,8E,10S,13S,14R,15S,16S,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-16-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-15-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,18,20-heptamethyl-11-oxo-5-triethylsilyloxytricosa-8,18,21-trienoate.
What is the SMILES notation for prop-2-enyl (2R,3S,4S,5R,6S,7R,8E,10S,13S,14R,15S,16S,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-16-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-15-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,18,20-heptamethyl-11-oxo-5-triethylsilyloxytricosa-8,18,21-trienoate?
The canonical SMILES for prop-2-enyl (2R,3S,4S,5R,6S,7R,8E,10S,13S,14R,15S,16S,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-16-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-15-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,18,20-heptamethyl-11-oxo-5-triethylsilyloxytricosa-8,18,21-trienoate is C=CCOC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC)[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)C(=O)C[C@H](O)[C@@H](C)[C@H](OCc1ccc(OC)cc1)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@@H](C)/C=C\C.
What is the InChIKey of prop-2-enyl (2R,3S,4S,5R,6S,7R,8E,10S,13S,14R,15S,16S,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-16-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-15-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,18,20-heptamethyl-11-oxo-5-triethylsilyloxytricosa-8,18,21-trienoate?
The InChIKey is UBAOMWSRLGLLSR-LQXKOEFHSA-N. The full InChI is InChI=1S/C87H140O13Si4/c1-31-42-61(6)56-63(8)78(98-102(27,28)85(16,17)18)74(60-96-87(69-43-38-36-39-44-69,70-45-40-37-41-46-70)71-49-53-73(92-23)54-50-71)80(95-59-68-47-51-72(91-22)52-48-68)65(10)76(89)58-75(88)62(7)57-64(9)77(97-101(25,26)84(13,14)15)66(11)79(100-104(33-3,34-4)35-5)67(12)81(93-24)82(83(90)94-55-32-2)99-103(29,30)86(19,20)21/h31-32,36-54,56-57,61-62,65-67,74,76-82,89H,2,33-35,55,58-60H2,1,3-30H3/b42-31-,63-56+,64-57+/t61-,62-,65+,66+,67+,74+,76-,77-,78+,79-,80-,81-,82+/m0/s1.
What are the key properties of prop-2-enyl (2R,3S,4S,5R,6S,7R,8E,10S,13S,14R,15S,16S,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-16-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-15-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,18,20-heptamethyl-11-oxo-5-triethylsilyloxytricosa-8,18,21-trienoate?
prop-2-enyl (2R,3S,4S,5R,6S,7R,8E,10S,13S,14R,15S,16S,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-16-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-15-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,18,20-heptamethyl-11-oxo-5-triethylsilyloxytricosa-8,18,21-trienoate has a molecular weight of 1506.41 g/mol, XLogP of 21.49, 43 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,3S,4S,5R,6S,7R,8E,10S,13S,14R,15S,16S,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-16-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-15-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,18,20-heptamethyl-11-oxo-5-triethylsilyloxytricosa-8,18,21-trienoate is sourced from PubChem (CID 12000209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).