[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1-hydroxy-9-[[methoxy(dimethyl)silyl]oxy-dimethylsilyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methane

C56H79NO15Si2 — CID 159907016

IUPAC[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1-hydroxy-9-[[methoxy(dimethyl)silyl]oxy-dimethylsilyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methane
SMILESC.C.C.CO[Si](C)(C)O[Si](C)(C)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](C)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C3(C)C
InChIInChI=1S/C53H67NO15Si2.3CH4/c1-31-38(65-48(59)32(2)42(35-22-16-13-17-23-35)54-47(58)36-24-18-14-19-25-36)29-53(61)46(66-49(60)37-26-20-15-21-27-37)44-51(7,45(57)43(64-33(3)55)41(31)50(53,5)6)39(68-71(11,12)69-70(9,10)62-8)28-40-52(44,30-63-40)67-34(4)56;;;/h13-27,32,38-40,42-44,46,61H,28-30H2,1-12H3,(H,54,58);3*1H4/t32-,38+,39+,40-,42-,43-,44+,46+,51-,52+,53-;;;/m1.../s1
InChIKeyNWRZGQMNWBYTNY-MRDSFNLCSA-N
MW1062.41 g/mol
LogP9.01
Rot. Bonds15

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1-hydroxy-9-[[methoxy(dimethyl)silyl]oxy-dimethylsilyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methane

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1-hydroxy-9-[[methoxy(dimethyl)silyl]oxy-dimethylsilyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methane (PubChem CID 159907016) has the molecular formula C56H79NO15Si2 and a molecular weight of 1062.41 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1-hydroxy-9-[[methoxy(dimethyl)silyl]oxy-dimethylsilyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methane.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1-hydroxy-9-[[methoxy(dimethyl)silyl]oxy-dimethylsilyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methane
PubChem CID159907016
Molecular FormulaC56H79NO15Si2
Molecular Weight1062.41 g/mol
Exact Mass1061.50
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1-hydroxy-9-[[methoxy(dimethyl)silyl]oxy-dimethylsilyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methane
SMILESC.C.C.CO[Si](C)(C)O[Si](C)(C)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](C)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C3(C)C
InChIInChI=1S/C53H67NO15Si2.3CH4/c1-31-38(65-48(59)32(2)42(35-22-16-13-17-23-35)54-47(58)36-24-18-14-19-25-36)29-53(61)46(66-49(60)37-26-20-15-21-27-37)44-51(7,45(57)43(64-33(3)55)41(31)50(53,5)6)39(68-71(11,12)69-70(9,10)62-8)28-40-52(44,30-63-40)67-34(4)56;;;/h13-27,32,38-40,42-44,46,61H,28-30H2,1-12H3,(H,54,58);3*1H4/t32-,38+,39+,40-,42-,43-,44+,46+,51-,52+,53-;;;/m1.../s1
InChIKeyNWRZGQMNWBYTNY-MRDSFNLCSA-N
XLogP9.01
TPSA208.52 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.41
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1-hydroxy-9-[[methoxy(dimethyl)silyl]oxy-dimethylsilyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methane with MolForge

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Related Compounds

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 15521027
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10148436
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 88569629
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-(3-aminopropanoyloxy)-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 13005933
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-(3-amino-2-hydroxy-3-phenylpropanoyl)oxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate chloride
CID 10235266
[(4S)-4,12-diacetyloxy-15-(3-benzamido-2-methoxy-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 159853180
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11967592
[(1R,2S,3R,4S,7R,9S,10S,12R,15R)-4,12-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 91885464
[(1R,2S,3R,4S,7R,9S,10S,12S,15S)-4,12-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 45489039
[(1R,4S,10S)-4,12-diacetyloxy-15-(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 171036874
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,3R)-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 126761000
[(2R,4S,7R,10R,12R,15S)-4,12-diacetyloxy-15-(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 91122402

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1-hydroxy-9-[[methoxy(dimethyl)silyl]oxy-dimethylsilyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methane?
The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1-hydroxy-9-[[methoxy(dimethyl)silyl]oxy-dimethylsilyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methane (CID 159907016) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1-hydroxy-9-[[methoxy(dimethyl)silyl]oxy-dimethylsilyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methane.
What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1-hydroxy-9-[[methoxy(dimethyl)silyl]oxy-dimethylsilyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methane?
The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1-hydroxy-9-[[methoxy(dimethyl)silyl]oxy-dimethylsilyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methane is C.C.C.CO[Si](C)(C)O[Si](C)(C)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](C)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C3(C)C.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1-hydroxy-9-[[methoxy(dimethyl)silyl]oxy-dimethylsilyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methane?
The InChIKey is NWRZGQMNWBYTNY-MRDSFNLCSA-N. The full InChI is InChI=1S/C53H67NO15Si2.3CH4/c1-31-38(65-48(59)32(2)42(35-22-16-13-17-23-35)54-47(58)36-24-18-14-19-25-36)29-53(61)46(66-49(60)37-26-20-15-21-27-37)44-51(7,45(57)43(64-33(3)55)41(31)50(53,5)6)39(68-71(11,12)69-70(9,10)62-8)28-40-52(44,30-63-40)67-34(4)56;;;/h13-27,32,38-40,42-44,46,61H,28-30H2,1-12H3,(H,54,58);3*1H4/t32-,38+,39+,40-,42-,43-,44+,46+,51-,52+,53-;;;/m1.../s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1-hydroxy-9-[[methoxy(dimethyl)silyl]oxy-dimethylsilyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methane?
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1-hydroxy-9-[[methoxy(dimethyl)silyl]oxy-dimethylsilyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methane has a molecular weight of 1062.41 g/mol, XLogP of 9.01, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1-hydroxy-9-[[methoxy(dimethyl)silyl]oxy-dimethylsilyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methane is sourced from PubChem (CID 159907016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).