5-O-[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-12-(4-methylpiperazine-1-carbonyl)oxy-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-benzyl (4S,5R)-4-(furan-3-yl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate

C59H77N3O16Si — CID 42614923

IUPAC5-O-[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-12-(4-methylpiperazine-1-carbonyl)oxy-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-benzyl (4S,5R)-4-(furan-3-yl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)C2C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@@H]4OC(C)(C)N(C(=O)OCc5ccccc5)[C@H]4c4ccoc4)C(C)=C([C@@H](OC(=O)N4CCN(C)CC4)C(=O)[C@@]21C)C3(C)C
InChIInChI=1S/C59H77N3O16Si/c1-12-79(13-2,14-3)78-42-31-43-58(35-72-43,76-37(5)63)48-50(75-51(65)39-23-19-16-20-24-39)59(69)32-41(36(4)44(55(59,6)7)46(49(64)57(42,48)10)74-53(67)61-28-26-60(11)27-29-61)73-52(66)47-45(40-25-30-70-34-40)62(56(8,9)77-47)54(68)71-33-38-21-17-15-18-22-38/h15-25,30,34,41-43,45-48,50,69H,12-14,26-29,31-33,35H2,1-11H3/t41-,42-,43+,45-,46+,47+,48?,50?,57+,58-,59+/m0/s1
InChIKeyGCVXHXIOXWWVBT-VRGWVUJZSA-N
MW1112.36 g/mol
LogP8.16
Rot. Bonds14

About 5-O-[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-12-(4-methylpiperazine-1-carbonyl)oxy-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-benzyl (4S,5R)-4-(furan-3-yl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate

5-O-[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-12-(4-methylpiperazine-1-carbonyl)oxy-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-benzyl (4S,5R)-4-(furan-3-yl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 42614923) has the molecular formula C59H77N3O16Si and a molecular weight of 1112.36 g/mol. Its IUPAC name is 5-O-[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-12-(4-methylpiperazine-1-carbonyl)oxy-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-benzyl (4S,5R)-4-(furan-3-yl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-12-(4-methylpiperazine-1-carbonyl)oxy-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-benzyl (4S,5R)-4-(furan-3-yl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
PubChem CID42614923
Molecular FormulaC59H77N3O16Si
Molecular Weight1112.36 g/mol
Exact Mass1111.51
IUPAC Name5-O-[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-12-(4-methylpiperazine-1-carbonyl)oxy-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-benzyl (4S,5R)-4-(furan-3-yl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)C2C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@@H]4OC(C)(C)N(C(=O)OCc5ccccc5)[C@H]4c4ccoc4)C(C)=C([C@@H](OC(=O)N4CCN(C)CC4)C(=O)[C@@]21C)C3(C)C
InChIInChI=1S/C59H77N3O16Si/c1-12-79(13-2,14-3)78-42-31-43-58(35-72-43,76-37(5)63)48-50(75-51(65)39-23-19-16-20-24-39)59(69)32-41(36(4)44(55(59,6)7)46(49(64)57(42,48)10)74-53(67)61-28-26-60(11)27-29-61)73-52(66)47-45(40-25-30-70-34-40)62(56(8,9)77-47)54(68)71-33-38-21-17-15-18-22-38/h15-25,30,34,41-43,45-48,50,69H,12-14,26-29,31-33,35H2,1-11H3/t41-,42-,43+,45-,46+,47+,48?,50?,57+,58-,59+/m0/s1
InChIKeyGCVXHXIOXWWVBT-VRGWVUJZSA-N
XLogP8.16
TPSA219.35 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.36
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

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 5-O-[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-12-(4-methylpiperazine-1-carbonyl)oxy-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-benzyl (4S,5R)-4-(furan-3-yl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate with MolForge

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Related Compounds

3-O-tert-butyl 5-O-[(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4,12-diacetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
CID 10260412
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-15-(3-oxo-3-phenylpropanoyl)oxy-12-phenylmethoxycarbonyloxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11263118
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,15-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11007332
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[3-(furan-2-yl)-3-oxopropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-12-phenylmethoxycarbonyloxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 15459707
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3S)-3-phenyl-2-phenylmethoxy-3-(phenylmethoxycarbonylamino)propanoyl]oxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11967600
CID 76808405
CID 76808405
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-amino-3-(furan-2-yl)-2-triethylsilyloxypropanoyl]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 101054523
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopropanecarbonyloxy)-1,15-dihydroxy-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 10818678
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(ethylcarbamoyloxy)-1,15-dihydroxy-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 10556889
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxyhex-4-enoyl]oxy-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] morpholine-4-carboxylate
CID 10677790
[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,12,15-trihydroxy-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 58864561
[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 4-methylpiperazine-1-carboxylate
CID 71515350

Frequently Asked Questions

What is the IUPAC name of 5-O-[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-12-(4-methylpiperazine-1-carbonyl)oxy-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-benzyl (4S,5R)-4-(furan-3-yl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The IUPAC name of 5-O-[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-12-(4-methylpiperazine-1-carbonyl)oxy-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-benzyl (4S,5R)-4-(furan-3-yl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate (CID 42614923) is 5-O-[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-12-(4-methylpiperazine-1-carbonyl)oxy-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-benzyl (4S,5R)-4-(furan-3-yl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-12-(4-methylpiperazine-1-carbonyl)oxy-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-benzyl (4S,5R)-4-(furan-3-yl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-12-(4-methylpiperazine-1-carbonyl)oxy-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-benzyl (4S,5R)-4-(furan-3-yl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate is CC[Si](CC)(CC)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)C2C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@@H]4OC(C)(C)N(C(=O)OCc5ccccc5)[C@H]4c4ccoc4)C(C)=C([C@@H](OC(=O)N4CCN(C)CC4)C(=O)[C@@]21C)C3(C)C.
What is the InChIKey of 5-O-[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-12-(4-methylpiperazine-1-carbonyl)oxy-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-benzyl (4S,5R)-4-(furan-3-yl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The InChIKey is GCVXHXIOXWWVBT-VRGWVUJZSA-N. The full InChI is InChI=1S/C59H77N3O16Si/c1-12-79(13-2,14-3)78-42-31-43-58(35-72-43,76-37(5)63)48-50(75-51(65)39-23-19-16-20-24-39)59(69)32-41(36(4)44(55(59,6)7)46(49(64)57(42,48)10)74-53(67)61-28-26-60(11)27-29-61)73-52(66)47-45(40-25-30-70-34-40)62(56(8,9)77-47)54(68)71-33-38-21-17-15-18-22-38/h15-25,30,34,41-43,45-48,50,69H,12-14,26-29,31-33,35H2,1-11H3/t41-,42-,43+,45-,46+,47+,48?,50?,57+,58-,59+/m0/s1.
What are the key properties of 5-O-[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-12-(4-methylpiperazine-1-carbonyl)oxy-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-benzyl (4S,5R)-4-(furan-3-yl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
5-O-[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-12-(4-methylpiperazine-1-carbonyl)oxy-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-benzyl (4S,5R)-4-(furan-3-yl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate has a molecular weight of 1112.36 g/mol, XLogP of 8.16, 14 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-12-(4-methylpiperazine-1-carbonyl)oxy-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-benzyl (4S,5R)-4-(furan-3-yl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 42614923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).