[(1S,3S,4R,9R,10R,11R,12R,13R,15S,16S,17S,18R)-16-acetyloxy-18-benzoyloxy-13-hydroxy-8,8,11,15-tetramethyl-2,6-dioxo-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate

C41H46O13 — CID 163028139

IUPAC[(1S,3S,4R,9R,10R,11R,12R,13R,15S,16S,17S,18R)-16-acetyloxy-18-benzoyloxy-13-hydroxy-8,8,11,15-tetramethyl-2,6-dioxo-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate
SMILESCCC(=O)O[C@@H]1[C@@]2(O)C[C@H](C)[C@H](OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@@]23CO[C@]1(C)[C@@H]2[C@H]1[C@@H](CC(=O)OC1(C)C)[C@H](OC(=O)c1ccccc1)C3=O
InChIInChI=1S/C41H46O13/c1-7-26(43)51-37-39(6)32-28-25(18-27(44)54-38(28,4)5)31(52-35(46)23-14-10-8-11-15-23)33(45)40(32,20-49-39)34(53-36(47)24-16-12-9-13-17-24)29-30(50-22(3)42)21(2)19-41(29,37)48/h8-17,21,25,28-32,34,37,48H,7,18-20H2,1-6H3/t21-,25+,28+,29-,30-,31-,32-,34-,37-,39+,40-,41+/m0/s1
InChIKeySWWGUGLXEUAOMQ-STYAUWLXSA-N
MW746.81 g/mol
LogP4.02
Rot. Bonds7

About [(1S,3S,4R,9R,10R,11R,12R,13R,15S,16S,17S,18R)-16-acetyloxy-18-benzoyloxy-13-hydroxy-8,8,11,15-tetramethyl-2,6-dioxo-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate

[(1S,3S,4R,9R,10R,11R,12R,13R,15S,16S,17S,18R)-16-acetyloxy-18-benzoyloxy-13-hydroxy-8,8,11,15-tetramethyl-2,6-dioxo-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate (PubChem CID 163028139) has the molecular formula C41H46O13 and a molecular weight of 746.81 g/mol. Its IUPAC name is [(1S,3S,4R,9R,10R,11R,12R,13R,15S,16S,17S,18R)-16-acetyloxy-18-benzoyloxy-13-hydroxy-8,8,11,15-tetramethyl-2,6-dioxo-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate.

Molecular Properties

Compound Name[(1S,3S,4R,9R,10R,11R,12R,13R,15S,16S,17S,18R)-16-acetyloxy-18-benzoyloxy-13-hydroxy-8,8,11,15-tetramethyl-2,6-dioxo-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate
PubChem CID163028139
Molecular FormulaC41H46O13
Molecular Weight746.81 g/mol
Exact Mass746.29
IUPAC Name[(1S,3S,4R,9R,10R,11R,12R,13R,15S,16S,17S,18R)-16-acetyloxy-18-benzoyloxy-13-hydroxy-8,8,11,15-tetramethyl-2,6-dioxo-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate
SMILESCCC(=O)O[C@@H]1[C@@]2(O)C[C@H](C)[C@H](OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@@]23CO[C@]1(C)[C@@H]2[C@H]1[C@@H](CC(=O)OC1(C)C)[C@H](OC(=O)c1ccccc1)C3=O
InChIInChI=1S/C41H46O13/c1-7-26(43)51-37-39(6)32-28-25(18-27(44)54-38(28,4)5)31(52-35(46)23-14-10-8-11-15-23)33(45)40(32,20-49-39)34(53-36(47)24-16-12-9-13-17-24)29-30(50-22(3)42)21(2)19-41(29,37)48/h8-17,21,25,28-32,34,37,48H,7,18-20H2,1-6H3/t21-,25+,28+,29-,30-,31-,32-,34-,37-,39+,40-,41+/m0/s1
InChIKeySWWGUGLXEUAOMQ-STYAUWLXSA-N
XLogP4.02
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.81
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1S,3S,4R,9R,10R,11R,12R,13R,15S,16S,17S,18R)-16-acetyloxy-18-benzoyloxy-13-hydroxy-8,8,11,15-tetramethyl-2,6-dioxo-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate with MolForge

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Related Compounds

[(1S,3S,4R,9S,10S,11S,12R,13R,15S,16S,17S,18S)-18-benzoyloxy-13-hydroxy-8,8,9,11,15-pentamethyl-2,6-dioxo-16-(2-oxopropyl)-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate
CID 162838195
[2,7,8,12-tetraacetyloxy-5,9,12-trimethyl-15-(2-methylbutanoyloxy)-16-oxo-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-4-yl] pyridine-3-carboxylate
CID 73109100
[(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-1,9,15-triacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate
CID 100942069
[(1R,2R,3R,4S,5S,7R,8R,9S,10S,14R,16S)-1,8,16-triacetyloxy-2-(2-acetyloxyacetyl)oxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate
CID 124928797
[(1S,2R,3R,4S,5S,7R,8R,9S,10S,14R,16R)-1,8,16-triacetyloxy-2-(2-acetyloxyacetyl)oxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate
CID 129361440
[1,8,16-triacetyloxy-2-(2-acetyloxyacetyl)oxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate
CID 3766351
[(1R,2R,3R,4S,5S,7R,8R,9R,11S,16R)-2,8,11,16-tetraacetyloxy-1,7-dihydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadec-10(14)-enyl] benzoate
CID 102387706
[4,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate
CID 85202338
[(1S,2S,3S,4R,5R,7S,9R,12R,15S,16S)-4,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate
CID 102237976
[(1S,3R,4S,6R,8S,9S,10S,12R,13R,14S,15R)-1,10,12,14-tetraacetyloxy-8-benzoyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] benzoate
CID 163032439
[(1S,3R,4S,6S,8S,9S,10S,12R,13R,14S,15R)-1,10,12,14-tetraacetyloxy-8-benzoyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] benzoate
CID 163032434
[(1R,3S,4R,6R,8R,9S,10R,12R,13R,14R,15S)-1,10,12,14-tetraacetyloxy-8-benzoyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] benzoate
CID 163032435

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R,9R,10R,11R,12R,13R,15S,16S,17S,18R)-16-acetyloxy-18-benzoyloxy-13-hydroxy-8,8,11,15-tetramethyl-2,6-dioxo-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate?
The IUPAC name of [(1S,3S,4R,9R,10R,11R,12R,13R,15S,16S,17S,18R)-16-acetyloxy-18-benzoyloxy-13-hydroxy-8,8,11,15-tetramethyl-2,6-dioxo-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate (CID 163028139) is [(1S,3S,4R,9R,10R,11R,12R,13R,15S,16S,17S,18R)-16-acetyloxy-18-benzoyloxy-13-hydroxy-8,8,11,15-tetramethyl-2,6-dioxo-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate.
What is the SMILES notation for [(1S,3S,4R,9R,10R,11R,12R,13R,15S,16S,17S,18R)-16-acetyloxy-18-benzoyloxy-13-hydroxy-8,8,11,15-tetramethyl-2,6-dioxo-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate?
The canonical SMILES for [(1S,3S,4R,9R,10R,11R,12R,13R,15S,16S,17S,18R)-16-acetyloxy-18-benzoyloxy-13-hydroxy-8,8,11,15-tetramethyl-2,6-dioxo-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate is CCC(=O)O[C@@H]1[C@@]2(O)C[C@H](C)[C@H](OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@@]23CO[C@]1(C)[C@@H]2[C@H]1[C@@H](CC(=O)OC1(C)C)[C@H](OC(=O)c1ccccc1)C3=O.
What is the InChIKey of [(1S,3S,4R,9R,10R,11R,12R,13R,15S,16S,17S,18R)-16-acetyloxy-18-benzoyloxy-13-hydroxy-8,8,11,15-tetramethyl-2,6-dioxo-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate?
The InChIKey is SWWGUGLXEUAOMQ-STYAUWLXSA-N. The full InChI is InChI=1S/C41H46O13/c1-7-26(43)51-37-39(6)32-28-25(18-27(44)54-38(28,4)5)31(52-35(46)23-14-10-8-11-15-23)33(45)40(32,20-49-39)34(53-36(47)24-16-12-9-13-17-24)29-30(50-22(3)42)21(2)19-41(29,37)48/h8-17,21,25,28-32,34,37,48H,7,18-20H2,1-6H3/t21-,25+,28+,29-,30-,31-,32-,34-,37-,39+,40-,41+/m0/s1.
What are the key properties of [(1S,3S,4R,9R,10R,11R,12R,13R,15S,16S,17S,18R)-16-acetyloxy-18-benzoyloxy-13-hydroxy-8,8,11,15-tetramethyl-2,6-dioxo-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate?
[(1S,3S,4R,9R,10R,11R,12R,13R,15S,16S,17S,18R)-16-acetyloxy-18-benzoyloxy-13-hydroxy-8,8,11,15-tetramethyl-2,6-dioxo-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate has a molecular weight of 746.81 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4R,9R,10R,11R,12R,13R,15S,16S,17S,18R)-16-acetyloxy-18-benzoyloxy-13-hydroxy-8,8,11,15-tetramethyl-2,6-dioxo-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate is sourced from PubChem (CID 163028139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).