methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate

C54H82O17Si — CID 134841261

IUPACmethyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate
SMILESCC[Si](CC)(CC)O[C@H]1CC(=O)O[C@@H]([C@@H](C)OCOCc2ccccc2)C[C@@H]2C/C(=C\C(=O)OC)[C@H](OC(C)=O)[C@@](OC)(O2)C(C)(C)/C=C/[C@H]2CC(=O)C[C@@H](CC3(OC)O[C@H](C1)C[C@H](OC(C)=O)C3(C)C)O2
InChIInChI=1S/C54H82O17Si/c1-14-72(15-2,16-3)71-44-28-43-30-47(65-36(5)55)52(9,10)53(61-12,69-43)32-45-27-40(57)26-41(67-45)22-23-51(7,8)54(62-13)50(66-37(6)56)39(25-48(58)60-11)24-42(70-54)29-46(68-49(59)31-44)35(4)64-34-63-33-38-20-18-17-19-21-38/h17-23,25,35,41-47,50H,14-16,24,26-34H2,1-13H3/b23-22+,39-25+/t35-,41+,42+,43-,44-,45+,46-,47+,50+,53?,54-/m1/s1
InChIKeyJLGMPXGCEBWVTP-KRLXKGSTSA-N
MW1031.32 g/mol
LogP8.39
Rot. Bonds16

About methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate

methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate (PubChem CID 134841261) has the molecular formula C54H82O17Si and a molecular weight of 1031.32 g/mol. Its IUPAC name is methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate
PubChem CID134841261
Molecular FormulaC54H82O17Si
Molecular Weight1031.32 g/mol
Exact Mass1030.53
IUPAC Namemethyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate
SMILESCC[Si](CC)(CC)O[C@H]1CC(=O)O[C@@H]([C@@H](C)OCOCc2ccccc2)C[C@@H]2C/C(=C\C(=O)OC)[C@H](OC(C)=O)[C@@](OC)(O2)C(C)(C)/C=C/[C@H]2CC(=O)C[C@@H](CC3(OC)O[C@H](C1)C[C@H](OC(C)=O)C3(C)C)O2
InChIInChI=1S/C54H82O17Si/c1-14-72(15-2,16-3)71-44-28-43-30-47(65-36(5)55)52(9,10)53(61-12,69-43)32-45-27-40(57)26-41(67-45)22-23-51(7,8)54(62-13)50(66-37(6)56)39(25-48(58)60-11)24-42(70-54)29-46(68-49(59)31-44)35(4)64-34-63-33-38-20-18-17-19-21-38/h17-23,25,35,41-47,50H,14-16,24,26-34H2,1-13H3/b23-22+,39-25+/t35-,41+,42+,43-,44-,45+,46-,47+,50+,53?,54-/m1/s1
InChIKeyJLGMPXGCEBWVTP-KRLXKGSTSA-N
XLogP8.39
TPSA196.11 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.32
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Analyze methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-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,3E,5S,9S,11S,15R,19R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-phenyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
CID 11274239
[(1S,3E,5S,9S,11S,15R,19R,21S,23E,24S)-11-[4-[3-(2-ethoxyethoxy)propyl]phenyl]-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
CID 16090914
[(1S,3E,5S,9S,11S,15R,19R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-[4-[(E)-tetradec-1-enyl]phenyl]-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
CID 16090915
[(1S,3E,5S,9S,11S,15R,19R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-11-[4-[(E)-oct-1-enyl]phenyl]-17-oxo-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
CID 16090917
[(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] benzoate
CID 24885128
(E)-4-((2S,6S)-6-((2R,3R)-3-(benzyloxymethoxy)-2-(tert-butyldimethylsilyloxy)butyl)-2-methoxy-3-oxo-tetrahydro-2H-pyran-2-yl)-4-methylpent-2-enal
CID 87214192
(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-6-[(E)-3-[(2S,3S,4E,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 87214232
2-[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 10721932
[(E,2R,3R,10S,11R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methyl-7-oxo-1-phenyl-11-phenylmethoxy-10-trimethylsilyloxyundec-8-en-3-yl] 2,2-dimethylpropanoate
CID 10876580
[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S,25S)-1,11-dimethoxy-5,13-bis(2-methoxy-2-oxoethylidene)-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 2-methoxyacetate
CID 11062200
[(3R,4S,6R)-6-[6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]-3-phenylmethoxyhept-1-en-4-yl] acetate
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methyl (2Z)-2-[(1S,3S,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-12,19-dioxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-5-ylidene]acetate
CID 11105110

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate (CID 134841261) is methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-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 (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate is CC[Si](CC)(CC)O[C@H]1CC(=O)O[C@@H]([C@@H](C)OCOCc2ccccc2)C[C@@H]2C/C(=C\C(=O)OC)[C@H](OC(C)=O)[C@@](OC)(O2)C(C)(C)/C=C/[C@H]2CC(=O)C[C@@H](CC3(OC)O[C@H](C1)C[C@H](OC(C)=O)C3(C)C)O2.
What is the InChIKey of methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate?
The InChIKey is JLGMPXGCEBWVTP-KRLXKGSTSA-N. The full InChI is InChI=1S/C54H82O17Si/c1-14-72(15-2,16-3)71-44-28-43-30-47(65-36(5)55)52(9,10)53(61-12,69-43)32-45-27-40(57)26-41(67-45)22-23-51(7,8)54(62-13)50(66-37(6)56)39(25-48(58)60-11)24-42(70-54)29-46(68-49(59)31-44)35(4)64-34-63-33-38-20-18-17-19-21-38/h17-23,25,35,41-47,50H,14-16,24,26-34H2,1-13H3/b23-22+,39-25+/t35-,41+,42+,43-,44-,45+,46-,47+,50+,53?,54-/m1/s1.
What are the key properties of methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate?
methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate has a molecular weight of 1031.32 g/mol, XLogP of 8.39, 16 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate is sourced from PubChem (CID 134841261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).