(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

C48H100O10Si4 — CID 102399785

IUPAC(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
SMILESCC[Si](CC)(CC)O[C@H]([C@@H](C)[C@H](OC)[C@@H](O)C(=O)O)[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[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)CO
InChIInChI=1S/C48H100O10Si4/c1-24-61(25-2,26-3)57-43(35(9)32-49)36(10)40(55-59(20,21)47(13,14)15)31-39(50)33(7)30-34(8)42(56-60(22,23)48(16,17)18)37(11)44(58-62(27-4,28-5)29-6)38(12)45(54-19)41(51)46(52)53/h30,33,35-38,40-45,49,51H,24-29,31-32H2,1-23H3,(H,52,53)/b34-30+/t33-,35-,36+,37+,38+,40-,41+,42-,43+,44-,45-/m0/s1
InChIKeyFDZGOURHKKKITJ-YNEVRBAYSA-N
MW949.66 g/mol
LogP12.09
Rot. Bonds30

About (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

(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 (PubChem CID 102399785) has the molecular formula C48H100O10Si4 and a molecular weight of 949.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102399785
Molecular FormulaC48H100O10Si4
Molecular Weight949.66 g/mol
Exact Mass948.64
IUPAC Name(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
SMILESCC[Si](CC)(CC)O[C@H]([C@@H](C)[C@H](OC)[C@@H](O)C(=O)O)[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[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)CO
InChIInChI=1S/C48H100O10Si4/c1-24-61(25-2,26-3)57-43(35(9)32-49)36(10)40(55-59(20,21)47(13,14)15)31-39(50)33(7)30-34(8)42(56-60(22,23)48(16,17)18)37(11)44(58-62(27-4,28-5)29-6)38(12)45(54-19)41(51)46(52)53/h30,33,35-38,40-45,49,51H,24-29,31-32H2,1-23H3,(H,52,53)/b34-30+/t33-,35-,36+,37+,38+,40-,41+,42-,43+,44-,45-/m0/s1
InChIKeyFDZGOURHKKKITJ-YNEVRBAYSA-N
XLogP12.09
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.66
LogP ≤ 512.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 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
[(2R,4R,5R,6S,7R,9R,10S,12S,13S,16E,18E,20R,21R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-1,12-dimethoxy-5,7,17,21-tetramethyl-8-oxo-4,9,13,20-tetrakis(triethylsilyloxy)tricosa-16,18,22-trien-10-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate
CID 11159215
(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
(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)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-11-oxo-5-triethylsilyloxydodec-8-enoic acid
CID 134866213
(2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5S,7S,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-triethylsilyloxyoxan-2-yl]-2-hydroxy-3-methoxybutanoic acid
CID 134872485
(1R,3S,4R,7R,9R,11R,13S,14S,15S)-7-[(Z,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-4,11,13-trihydroxy-3,9,15-trimethoxy-12,12-dimethyl-14-triethylsilyloxy-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
CID 134918781
(Z,2S,3R,5S,7R,8R,11S,13R,15S,18R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,15-dihydroxy-3,7,13-trimethoxy-2-(methoxymethoxy)-10,10,16-trimethyl-9-oxoicos-16-enoic acid
CID 134941946
(3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione
CID 134969612
(2R,3S,4S,6R,7R,8E,10S,13S,14R,16R,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-16-(hydroxymethyl)-3-methoxy-4,6,8,10,14,18,20-heptamethyl-5,11,15-trioxotricosa-8,18,21-trienoic acid
CID 134969797
(3R,4S,6R,7R,9R,10R,11E,13S,14R)-4-[tert-butyl(dimethyl)silyl]oxy-14-ethyl-6-hydroxy-7-methoxy-3,7,9,13-tetramethyl-10,13-bis(triethylsilyloxy)-1-oxacyclotetradec-11-en-2-one
CID 135027416

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[Si](CC)(CC)O[C@H]([C@@H](C)[C@H](OC)[C@@H](O)C(=O)O)[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[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)CO.
What is the InChIKey of (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?
The InChIKey is FDZGOURHKKKITJ-YNEVRBAYSA-N. The full InChI is InChI=1S/C48H100O10Si4/c1-24-61(25-2,26-3)57-43(35(9)32-49)36(10)40(55-59(20,21)47(13,14)15)31-39(50)33(7)30-34(8)42(56-60(22,23)48(16,17)18)37(11)44(58-62(27-4,28-5)29-6)38(12)45(54-19)41(51)46(52)53/h30,33,35-38,40-45,49,51H,24-29,31-32H2,1-23H3,(H,52,53)/b34-30+/t33-,35-,36+,37+,38+,40-,41+,42-,43+,44-,45-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 949.66 g/mol, XLogP of 12.09, 30 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102399785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).