methyl 2-[(1R,3S,7R,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-12,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate

C51H66O13 — CID 123731260

IUPACmethyl 2-[(1R,3S,7R,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-12,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate
SMILESC=C1C[C@@H]2C[C@@H]3CC(=C)C[C@H](C=CC(C)(C)[C@]4(OC)O[C@@H](CC(=CC(=O)OC)C4=O)C[C@H]([C@@H](C)OCOCc4ccccc4)OC(=O)C[C@H](OCc4ccc(OC)cc4)C[C@H](C1)O2)O3
InChIInChI=1S/C51H66O13/c1-33-20-40-18-19-50(4,5)51(57-8)49(54)38(25-47(52)56-7)24-45(64-51)28-46(35(3)60-32-58-30-36-12-10-9-11-13-36)63-48(53)29-41(59-31-37-14-16-39(55-6)17-15-37)26-42-22-34(2)23-44(62-42)27-43(21-33)61-40/h9-19,25,35,40-46H,1-2,20-24,26-32H2,3-8H3/t35-,40+,41-,42+,43+,44-,45+,46-,51-/m1/s1
InChIKeyLFZWJWDAFXOZJY-HFUGOJPUSA-N
MW887.08 g/mol
LogP8.24
Rot. Bonds12

About methyl 2-[(1R,3S,7R,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-12,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate

methyl 2-[(1R,3S,7R,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-12,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate (PubChem CID 123731260) has the molecular formula C51H66O13 and a molecular weight of 887.08 g/mol. Its IUPAC name is methyl 2-[(1R,3S,7R,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-12,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3S,7R,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-12,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate
PubChem CID123731260
Molecular FormulaC51H66O13
Molecular Weight887.08 g/mol
Exact Mass886.45
IUPAC Namemethyl 2-[(1R,3S,7R,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-12,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate
SMILESC=C1C[C@@H]2C[C@@H]3CC(=C)C[C@H](C=CC(C)(C)[C@]4(OC)O[C@@H](CC(=CC(=O)OC)C4=O)C[C@H]([C@@H](C)OCOCc4ccccc4)OC(=O)C[C@H](OCc4ccc(OC)cc4)C[C@H](C1)O2)O3
InChIInChI=1S/C51H66O13/c1-33-20-40-18-19-50(4,5)51(57-8)49(54)38(25-47(52)56-7)24-45(64-51)28-46(35(3)60-32-58-30-36-12-10-9-11-13-36)63-48(53)29-41(59-31-37-14-16-39(55-6)17-15-37)26-42-22-34(2)23-44(62-42)27-43(21-33)61-40/h9-19,25,35,40-46H,1-2,20-24,26-32H2,3-8H3/t35-,40+,41-,42+,43+,44-,45+,46-,51-/m1/s1
InChIKeyLFZWJWDAFXOZJY-HFUGOJPUSA-N
XLogP8.24
TPSA143.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.08
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 methyl 2-[(1R,3S,7R,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-12,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate with MolForge

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Related Compounds

[(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
(1S,3S,5S,7R,8E,11S,15S,17R,21R,23S,25S)-1,11-dimethoxy-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-5,21-bis(triethylsilyloxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione
CID 11062153
[(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 6-(dimethylamino)hexanoate
CID 130359914
methyl (2R,4R)-6-oxo-4-phenylmethoxyoxane-2-carboxylate
CID 23255946
[(1S,3S,5Z,7S,8E,11R,13Z,15R,17R,21R,23S,25R)-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 3-methylbutanoate
CID 163007525
(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
[(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-butanoyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate
CID 44559900
(1S,3S,5S,7R,9R,13R,15S,17E,21E,23R,25Z)-15-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3-methoxy-4,4,20,20-tetramethyl-5-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)-25-[2-(2-trimethylsilylethoxymethoxy)ethylidene]-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-ene-11,19-dione
CID 139249809
(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
methyl (2R,4E,6R)-4-(2-methoxy-2-oxoethylidene)-6-[(4-methoxyphenyl)methoxymethyl]oxane-2-carboxylate
CID 10737487
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3S,7R,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-12,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate?
The IUPAC name of methyl 2-[(1R,3S,7R,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-12,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate (CID 123731260) is methyl 2-[(1R,3S,7R,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-12,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate.
What is the SMILES notation for methyl 2-[(1R,3S,7R,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-12,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate?
The canonical SMILES for methyl 2-[(1R,3S,7R,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-12,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate is C=C1C[C@@H]2C[C@@H]3CC(=C)C[C@H](C=CC(C)(C)[C@]4(OC)O[C@@H](CC(=CC(=O)OC)C4=O)C[C@H]([C@@H](C)OCOCc4ccccc4)OC(=O)C[C@H](OCc4ccc(OC)cc4)C[C@H](C1)O2)O3.
What is the InChIKey of methyl 2-[(1R,3S,7R,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-12,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate?
The InChIKey is LFZWJWDAFXOZJY-HFUGOJPUSA-N. The full InChI is InChI=1S/C51H66O13/c1-33-20-40-18-19-50(4,5)51(57-8)49(54)38(25-47(52)56-7)24-45(64-51)28-46(35(3)60-32-58-30-36-12-10-9-11-13-36)63-48(53)29-41(59-31-37-14-16-39(55-6)17-15-37)26-42-22-34(2)23-44(62-42)27-43(21-33)61-40/h9-19,25,35,40-46H,1-2,20-24,26-32H2,3-8H3/t35-,40+,41-,42+,43+,44-,45+,46-,51-/m1/s1.
What are the key properties of methyl 2-[(1R,3S,7R,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-12,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate?
methyl 2-[(1R,3S,7R,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-12,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate has a molecular weight of 887.08 g/mol, XLogP of 8.24, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3S,7R,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-12,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate is sourced from PubChem (CID 123731260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).