acetic acid;acetylene;benzamide;benzoic acid;2-bromo-2-methylsulfanylacetic acid;[(1S,3R,4E,8R,11R,14R,16S)-4-ethyl-8,16-dihydroxy-1,5,8-trimethyl-2-oxo-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-3-yl] acetate;3-phenylpropanoic acid

C52H68BrNO15S — CID 145054732

IUPACacetic acid;acetylene;benzamide;benzoic acid;2-bromo-2-methylsulfanylacetic acid;[(1S,3R,4E,8R,11R,14R,16S)-4-ethyl-8,16-dihydroxy-1,5,8-trimethyl-2-oxo-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-3-yl] acetate;3-phenylpropanoic acid
SMILESC#C.CC(=O)O.CC/C1=C(/C)CC[C@@](C)(O)CC2[C@@H]3CO[C@@H]3C[C@H](O)[C@@]2(C)C(=O)[C@@H]1OC(C)=O.CSC(Br)C(=O)O.NC(=O)c1ccccc1.O=C(O)CCc1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C22H34O6.C9H10O2.C7H7NO.C7H6O2.C3H5BrO2S.C2H4O2.C2H2/c1-6-14-12(2)7-8-21(4,26)10-16-15-11-27-17(15)9-18(24)22(16,5)20(25)19(14)28-13(3)23;10-9(11)7-6-8-4-2-1-3-5-8;2*8-7(9)6-4-2-1-3-5-6;1-7-2(4)3(5)6;1-2(3)4;1-2/h15-19,24,26H,6-11H2,1-5H3;1-5H,6-7H2,(H,10,11);1-5H,(H2,8,9);1-5H,(H,8,9);2H,1H3,(H,5,6);1H3,(H,3,4);1-2H/b14-12+;;;;;;/t15-,16?,17+,18-,19+,21+,22-;;;;;;/m0....../s1
InChIKeyLMXLBJDNBAYVJC-HDZXITRMSA-N
MW1059.08 g/mol
LogP7.92
Rot. Bonds9

About acetic acid;acetylene;benzamide;benzoic acid;2-bromo-2-methylsulfanylacetic acid;[(1S,3R,4E,8R,11R,14R,16S)-4-ethyl-8,16-dihydroxy-1,5,8-trimethyl-2-oxo-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-3-yl] acetate;3-phenylpropanoic acid

acetic acid;acetylene;benzamide;benzoic acid;2-bromo-2-methylsulfanylacetic acid;[(1S,3R,4E,8R,11R,14R,16S)-4-ethyl-8,16-dihydroxy-1,5,8-trimethyl-2-oxo-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-3-yl] acetate;3-phenylpropanoic acid (PubChem CID 145054732) has the molecular formula C52H68BrNO15S and a molecular weight of 1059.08 g/mol. Its IUPAC name is acetic acid;acetylene;benzamide;benzoic acid;2-bromo-2-methylsulfanylacetic acid;[(1S,3R,4E,8R,11R,14R,16S)-4-ethyl-8,16-dihydroxy-1,5,8-trimethyl-2-oxo-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-3-yl] acetate;3-phenylpropanoic acid.

Molecular Properties

Compound Nameacetic acid;acetylene;benzamide;benzoic acid;2-bromo-2-methylsulfanylacetic acid;[(1S,3R,4E,8R,11R,14R,16S)-4-ethyl-8,16-dihydroxy-1,5,8-trimethyl-2-oxo-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-3-yl] acetate;3-phenylpropanoic acid
PubChem CID145054732
Molecular FormulaC52H68BrNO15S
Molecular Weight1059.08 g/mol
Exact Mass1057.35
IUPAC Nameacetic acid;acetylene;benzamide;benzoic acid;2-bromo-2-methylsulfanylacetic acid;[(1S,3R,4E,8R,11R,14R,16S)-4-ethyl-8,16-dihydroxy-1,5,8-trimethyl-2-oxo-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-3-yl] acetate;3-phenylpropanoic acid
SMILESC#C.CC(=O)O.CC/C1=C(/C)CC[C@@](C)(O)CC2[C@@H]3CO[C@@H]3C[C@H](O)[C@@]2(C)C(=O)[C@@H]1OC(C)=O.CSC(Br)C(=O)O.NC(=O)c1ccccc1.O=C(O)CCc1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C22H34O6.C9H10O2.C7H7NO.C7H6O2.C3H5BrO2S.C2H4O2.C2H2/c1-6-14-12(2)7-8-21(4,26)10-16-15-11-27-17(15)9-18(24)22(16,5)20(25)19(14)28-13(3)23;10-9(11)7-6-8-4-2-1-3-5-8;2*8-7(9)6-4-2-1-3-5-6;1-7-2(4)3(5)6;1-2(3)4;1-2/h15-19,24,26H,6-11H2,1-5H3;1-5H,6-7H2,(H,10,11);1-5H,(H2,8,9);1-5H,(H,8,9);2H,1H3,(H,5,6);1H3,(H,3,4);1-2H/b14-12+;;;;;;/t15-,16?,17+,18-,19+,21+,22-;;;;;;/m0....../s1
InChIKeyLMXLBJDNBAYVJC-HDZXITRMSA-N
XLogP7.92
TPSA285.35 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001059.08
LogP ≤ 57.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetic acid;acetylene;benzamide;benzoic acid;2-bromo-2-methylsulfanylacetic acid;[(1S,3R,4E,8R,11R,14R,16S)-4-ethyl-8,16-dihydroxy-1,5,8-trimethyl-2-oxo-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-3-yl] acetate;3-phenylpropanoic acid with MolForge

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Related Compounds

acetic acid;[(2R,4S,7S,9R,10R)-12-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;benzamide;3-phenylpropanoic acid
CID 143670503
[(1R,9S,10S,12R)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate
CID 129290014
CID 163385130
CID 163385130
[(10S)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate;ethane;(4Z,6Z)-1-hydroxy-3-methylideneocta-4,6-dien-2-one;methyl acetate;(3R)-3-(methylamino)-3-phenylpropanoic acid
CID 142144765
CID 166534454
CID 166534454
[(1S,2S,4R,7R,9S,11R,13R,16S)-13-acetyloxy-1-hydroxy-15,18,18-trimethyl-12-oxo-16-(3-phenylpropanoyloxy)-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
CID 134340535
(7R,10S)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 146420222
[(1S,2S,3R,4R,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10259721
[(1R,2S,3R,4R,7R,9S,10S,12R,15S)-2,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 23305074
[(4R,12S,14R)-11-hydroxy-12,16,19,19-tetramethyl-1-[(2S)-oxiran-2-yl]-13-oxo-14-pentacyclo[13.3.1.03,12.04,9.06,8]nonadec-15-enyl] acetate
CID 167092396
(4-acetyloxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12,13-dioxo-7-oxatetracyclo[12.3.1.03,11.05,8]octadecan-2-yl) benzoate
CID 123437025
tert-butyl carbamate;decanoic acid;4-ethyl-7-hydroxy-5,8,10,12,15,15-hexamethyl-1-nitrosotricyclo[9.3.1.03,8]pentadec-11-en-9-one;methyl 3-phenylpropanoate
CID 143876839

Frequently Asked Questions

What is the IUPAC name of acetic acid;acetylene;benzamide;benzoic acid;2-bromo-2-methylsulfanylacetic acid;[(1S,3R,4E,8R,11R,14R,16S)-4-ethyl-8,16-dihydroxy-1,5,8-trimethyl-2-oxo-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-3-yl] acetate;3-phenylpropanoic acid?
The IUPAC name of acetic acid;acetylene;benzamide;benzoic acid;2-bromo-2-methylsulfanylacetic acid;[(1S,3R,4E,8R,11R,14R,16S)-4-ethyl-8,16-dihydroxy-1,5,8-trimethyl-2-oxo-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-3-yl] acetate;3-phenylpropanoic acid (CID 145054732) is acetic acid;acetylene;benzamide;benzoic acid;2-bromo-2-methylsulfanylacetic acid;[(1S,3R,4E,8R,11R,14R,16S)-4-ethyl-8,16-dihydroxy-1,5,8-trimethyl-2-oxo-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-3-yl] acetate;3-phenylpropanoic acid.
What is the SMILES notation for acetic acid;acetylene;benzamide;benzoic acid;2-bromo-2-methylsulfanylacetic acid;[(1S,3R,4E,8R,11R,14R,16S)-4-ethyl-8,16-dihydroxy-1,5,8-trimethyl-2-oxo-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-3-yl] acetate;3-phenylpropanoic acid?
The canonical SMILES for acetic acid;acetylene;benzamide;benzoic acid;2-bromo-2-methylsulfanylacetic acid;[(1S,3R,4E,8R,11R,14R,16S)-4-ethyl-8,16-dihydroxy-1,5,8-trimethyl-2-oxo-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-3-yl] acetate;3-phenylpropanoic acid is C#C.CC(=O)O.CC/C1=C(/C)CC[C@@](C)(O)CC2[C@@H]3CO[C@@H]3C[C@H](O)[C@@]2(C)C(=O)[C@@H]1OC(C)=O.CSC(Br)C(=O)O.NC(=O)c1ccccc1.O=C(O)CCc1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of acetic acid;acetylene;benzamide;benzoic acid;2-bromo-2-methylsulfanylacetic acid;[(1S,3R,4E,8R,11R,14R,16S)-4-ethyl-8,16-dihydroxy-1,5,8-trimethyl-2-oxo-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-3-yl] acetate;3-phenylpropanoic acid?
The InChIKey is LMXLBJDNBAYVJC-HDZXITRMSA-N. The full InChI is InChI=1S/C22H34O6.C9H10O2.C7H7NO.C7H6O2.C3H5BrO2S.C2H4O2.C2H2/c1-6-14-12(2)7-8-21(4,26)10-16-15-11-27-17(15)9-18(24)22(16,5)20(25)19(14)28-13(3)23;10-9(11)7-6-8-4-2-1-3-5-8;2*8-7(9)6-4-2-1-3-5-6;1-7-2(4)3(5)6;1-2(3)4;1-2/h15-19,24,26H,6-11H2,1-5H3;1-5H,6-7H2,(H,10,11);1-5H,(H2,8,9);1-5H,(H,8,9);2H,1H3,(H,5,6);1H3,(H,3,4);1-2H/b14-12+;;;;;;/t15-,16?,17+,18-,19+,21+,22-;;;;;;/m0....../s1.
What are the key properties of acetic acid;acetylene;benzamide;benzoic acid;2-bromo-2-methylsulfanylacetic acid;[(1S,3R,4E,8R,11R,14R,16S)-4-ethyl-8,16-dihydroxy-1,5,8-trimethyl-2-oxo-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-3-yl] acetate;3-phenylpropanoic acid?
acetic acid;acetylene;benzamide;benzoic acid;2-bromo-2-methylsulfanylacetic acid;[(1S,3R,4E,8R,11R,14R,16S)-4-ethyl-8,16-dihydroxy-1,5,8-trimethyl-2-oxo-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-3-yl] acetate;3-phenylpropanoic acid has a molecular weight of 1059.08 g/mol, XLogP of 7.92, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;acetylene;benzamide;benzoic acid;2-bromo-2-methylsulfanylacetic acid;[(1S,3R,4E,8R,11R,14R,16S)-4-ethyl-8,16-dihydroxy-1,5,8-trimethyl-2-oxo-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-3-yl] acetate;3-phenylpropanoic acid is sourced from PubChem (CID 145054732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).