(3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[3-[(2S,3S,6S)-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-3-octanoyloxyoxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-triethylsilyloxyoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid

C64H98O16Si — CID 173033844

IUPAC(3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[3-[(2S,3S,6S)-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-3-octanoyloxyoxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-triethylsilyloxyoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid
SMILESC=C1C[C@@H](C[C@H]2C[C@@H](O[Si](CC)(CC)CC)C[C@@H](C[C@H](CC(=O)O)OCc3ccc(OC)cc3)O2)O[C@@H](C=CC(C)(C)[C@]2(OC)O[C@H](C[C@@H](O)[C@@H](C)OCOCc3ccccc3)CC(=CC(=O)OC)[C@@H]2OC(=O)CCCCCCC)C1
InChIInChI=1S/C64H98O16Si/c1-12-16-17-18-22-25-60(68)78-62-49(35-61(69)71-10)34-56(40-58(65)46(6)75-44-73-42-47-23-20-19-21-24-47)79-64(62,72-11)63(7,8)31-30-51-32-45(5)33-53(76-51)37-55-39-57(80-81(13-2,14-3)15-4)38-54(77-55)36-52(41-59(66)67)74-43-48-26-28-50(70-9)29-27-48/h19-21,23-24,26-31,35,46,51-58,62,65H,5,12-18,22,25,32-34,36-44H2,1-4,6-11H3,(H,66,67)/t46-,51+,52-,53+,54-,55+,56+,57+,58-,62+,64-/m1/s1
InChIKeyIWAJRXXIGYFJEP-NEFZGRGSSA-N
MW1151.56 g/mol
LogP12.29
Rot. Bonds35

About (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[3-[(2S,3S,6S)-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-3-octanoyloxyoxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-triethylsilyloxyoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid

(3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[3-[(2S,3S,6S)-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-3-octanoyloxyoxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-triethylsilyloxyoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid (PubChem CID 173033844) has the molecular formula C64H98O16Si and a molecular weight of 1151.56 g/mol. Its IUPAC name is (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[3-[(2S,3S,6S)-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-3-octanoyloxyoxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-triethylsilyloxyoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid.

Molecular Properties

Compound Name(3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[3-[(2S,3S,6S)-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-3-octanoyloxyoxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-triethylsilyloxyoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid
PubChem CID173033844
Molecular FormulaC64H98O16Si
Molecular Weight1151.56 g/mol
Exact Mass1150.66
IUPAC Name(3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[3-[(2S,3S,6S)-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-3-octanoyloxyoxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-triethylsilyloxyoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid
SMILESC=C1C[C@@H](C[C@H]2C[C@@H](O[Si](CC)(CC)CC)C[C@@H](C[C@H](CC(=O)O)OCc3ccc(OC)cc3)O2)O[C@@H](C=CC(C)(C)[C@]2(OC)O[C@H](C[C@@H](O)[C@@H](C)OCOCc3ccccc3)CC(=CC(=O)OC)[C@@H]2OC(=O)CCCCCCC)C1
InChIInChI=1S/C64H98O16Si/c1-12-16-17-18-22-25-60(68)78-62-49(35-61(69)71-10)34-56(40-58(65)46(6)75-44-73-42-47-23-20-19-21-24-47)79-64(62,72-11)63(7,8)31-30-51-32-45(5)33-53(76-51)37-55-39-57(80-81(13-2,14-3)15-4)38-54(77-55)36-52(41-59(66)67)74-43-48-26-28-50(70-9)29-27-48/h19-21,23-24,26-31,35,46,51-58,62,65H,5,12-18,22,25,32-34,36-44H2,1-4,6-11H3,(H,66,67)/t46-,51+,52-,53+,54-,55+,56+,57+,58-,62+,64-/m1/s1
InChIKeyIWAJRXXIGYFJEP-NEFZGRGSSA-N
XLogP12.29
TPSA193.20 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds35
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.56
LogP ≤ 512.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[3-[(2S,3S,6S)-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-3-octanoyloxyoxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-triethylsilyloxyoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid with MolForge

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Related Compounds

(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-6-[3-[(2S,3S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-3-octanoyloxyoxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid
CID 123883236
[(2S,3S,4E,6S)-6-[(2R)-2-hydroxy-3-phenylmethoxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 58932826
[(2S,3S,4E)-6-[(2R,3R)-2-hydroxy-3-phenylmethoxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 89316812
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate
CID 130359884
[(2S,3S,4E,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6R)-4-acetyloxy-6-[(2R)-4-tert-butylsulfanyl-2-hydroxy-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate
CID 87214294
[(2S,3S,4E,6S)-2-[(E)-5-hydroxy-2-methylpent-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate
CID 118870206
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]-2-methoxy-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-4-ylidene]acetate
CID 135067266
CID 158115330
CID 158115330
methyl 2-[(2S,3S,6S)-3-hydroxy-2-methoxy-2-[5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxan-4-ylidene]acetate
CID 123411457
[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11-methoxy-13-(2-methoxy-2-oxoethylidene)-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
CID 118281047
[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S,25R)-25-acetyloxy-11-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-phosphanyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
CID 130359951
[(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate
CID 91061965

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[3-[(2S,3S,6S)-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-3-octanoyloxyoxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-triethylsilyloxyoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid?
The IUPAC name of (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[3-[(2S,3S,6S)-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-3-octanoyloxyoxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-triethylsilyloxyoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid (CID 173033844) is (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[3-[(2S,3S,6S)-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-3-octanoyloxyoxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-triethylsilyloxyoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid.
What is the SMILES notation for (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[3-[(2S,3S,6S)-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-3-octanoyloxyoxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-triethylsilyloxyoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid?
The canonical SMILES for (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[3-[(2S,3S,6S)-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-3-octanoyloxyoxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-triethylsilyloxyoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid is C=C1C[C@@H](C[C@H]2C[C@@H](O[Si](CC)(CC)CC)C[C@@H](C[C@H](CC(=O)O)OCc3ccc(OC)cc3)O2)O[C@@H](C=CC(C)(C)[C@]2(OC)O[C@H](C[C@@H](O)[C@@H](C)OCOCc3ccccc3)CC(=CC(=O)OC)[C@@H]2OC(=O)CCCCCCC)C1.
What is the InChIKey of (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[3-[(2S,3S,6S)-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-3-octanoyloxyoxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-triethylsilyloxyoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid?
The InChIKey is IWAJRXXIGYFJEP-NEFZGRGSSA-N. The full InChI is InChI=1S/C64H98O16Si/c1-12-16-17-18-22-25-60(68)78-62-49(35-61(69)71-10)34-56(40-58(65)46(6)75-44-73-42-47-23-20-19-21-24-47)79-64(62,72-11)63(7,8)31-30-51-32-45(5)33-53(76-51)37-55-39-57(80-81(13-2,14-3)15-4)38-54(77-55)36-52(41-59(66)67)74-43-48-26-28-50(70-9)29-27-48/h19-21,23-24,26-31,35,46,51-58,62,65H,5,12-18,22,25,32-34,36-44H2,1-4,6-11H3,(H,66,67)/t46-,51+,52-,53+,54-,55+,56+,57+,58-,62+,64-/m1/s1.
What are the key properties of (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[3-[(2S,3S,6S)-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-3-octanoyloxyoxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-triethylsilyloxyoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid?
(3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[3-[(2S,3S,6S)-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-3-octanoyloxyoxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-triethylsilyloxyoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid has a molecular weight of 1151.56 g/mol, XLogP of 12.29, 35 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[3-[(2S,3S,6S)-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-3-octanoyloxyoxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-triethylsilyloxyoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid is sourced from PubChem (CID 173033844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).