[(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-acetyloxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate

C57H98O10Si — CID 59904695

IUPAC[(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-acetyloxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@@H]3OC(=O)O[C@]34C[C@H](O[Si](C)(C)C)C(C)=C1C4(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2C
InChIInChI=1S/C57H98O10Si/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-47(59)63-49-48-43(3)45(67-68(8,9)10)40-57(54(48,5)6)52(64-53(61)66-57)50-55(7,51(49)60)42(2)39-46-56(50,41-62-46)65-44(4)58/h42,45-46,49-50,52H,11-41H2,1-10H3/t42-,45-,46+,49+,50-,52-,55+,56-,57+/m0/s1
InChIKeyIFFJTLUNNMPXIM-WVYULACUSA-N
MW971.49 g/mol
LogP15.03
Rot. Bonds32

About [(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-acetyloxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate

[(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-acetyloxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate (PubChem CID 59904695) has the molecular formula C57H98O10Si and a molecular weight of 971.49 g/mol. Its IUPAC name is [(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-acetyloxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate.

Molecular Properties

Compound Name[(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-acetyloxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate
PubChem CID59904695
Molecular FormulaC57H98O10Si
Molecular Weight971.49 g/mol
Exact Mass970.69
IUPAC Name[(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-acetyloxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@@H]3OC(=O)O[C@]34C[C@H](O[Si](C)(C)C)C(C)=C1C4(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2C
InChIInChI=1S/C57H98O10Si/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-47(59)63-49-48-43(3)45(67-68(8,9)10)40-57(54(48,5)6)52(64-53(61)66-57)50-55(7,51(49)60)42(2)39-46-56(50,41-62-46)65-44(4)58/h42,45-46,49-50,52H,11-41H2,1-10H3/t42-,45-,46+,49+,50-,52-,55+,56-,57+/m0/s1
InChIKeyIFFJTLUNNMPXIM-WVYULACUSA-N
XLogP15.03
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.49
LogP ≤ 515.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-acetyloxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate with MolForge

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Related Compounds

[(1S,5S,6R,7S,10R,12S,13S,15R)-15-hydroxy-13,17,20,20-tetramethyl-3,14,18-trioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate
CID 10907986
[(1S,5S,6R,10S,11S,13R,16S)-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
CID 11028747
[(1S,5S,6R,10S,11S,13R)-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
CID 11763192
[(1S,5S,6R,10S,11S,13R)-11,15,18,18-tetramethyl-7-methylidene-3,12,16-trioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
CID 134859344
[(1S,5S,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-(2,2,2-trichloroethoxycarbonyloxy)-18-tri(propan-2-yl)silyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate
CID 138974122
[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-acetyloxy-18-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate
CID 164672321
[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-13,17,20,20-tetramethyl-3,14-dioxo-12,15-bis(triethylsilyloxy)-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate
CID 15297411
Actinium;methyl (1,12,15-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate
CID 22952257
Methyl (1,12,15-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate
CID 22952258
CID 22952265
CID 22952265
[(9S,10R,12R)-1,4-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
CID 53701351
(12S,13R,15R)-7-hydroxy-12,13,15,17,20,20-hexamethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione
CID 53767905

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-acetyloxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate?
The IUPAC name of [(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-acetyloxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate (CID 59904695) is [(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-acetyloxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate.
What is the SMILES notation for [(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-acetyloxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate?
The canonical SMILES for [(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-acetyloxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@@H]3OC(=O)O[C@]34C[C@H](O[Si](C)(C)C)C(C)=C1C4(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2C.
What is the InChIKey of [(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-acetyloxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate?
The InChIKey is IFFJTLUNNMPXIM-WVYULACUSA-N. The full InChI is InChI=1S/C57H98O10Si/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-47(59)63-49-48-43(3)45(67-68(8,9)10)40-57(54(48,5)6)52(64-53(61)66-57)50-55(7,51(49)60)42(2)39-46-56(50,41-62-46)65-44(4)58/h42,45-46,49-50,52H,11-41H2,1-10H3/t42-,45-,46+,49+,50-,52-,55+,56-,57+/m0/s1.
What are the key properties of [(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-acetyloxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate?
[(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-acetyloxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate has a molecular weight of 971.49 g/mol, XLogP of 15.03, 32 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R,7S,10R,12S,13R,15R,18S)-7-acetyloxy-12,13,17,20,20-pentamethyl-3,14-dioxo-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] triacontanoate is sourced from PubChem (CID 59904695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).