[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-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

C53H65NO14Si — CID 167423981

About [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-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

[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-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 (PubChem CID 167423981) has the molecular formula C53H65NO14Si and a molecular weight of 968.18 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-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.

Molecular Properties

• Compound Name: [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-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
• PubChem CID: 167423981
• Molecular Formula: C53H65NO14Si
• Molecular Weight: 968.18 g/mol
• Exact Mass: 967.42
• IUPAC Name: [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-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
• SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
• InChI: InChI=1S/C53H65NO14Si/c1-30-36(65-48(61)42(68-69(10,11)49(4,5)6)40(33-21-15-12-16-22-33)54-46(59)34-23-17-13-18-24-34)28-53(62)45(66-47(60)35-25-19-14-20-26-35)43-51(9,37(57)27-38-52(43,29-63-38)67-32(3)56)44(58)41(64-31(2)55)39(30)50(53,7)8/h12-26,36-38,40-43,45,57,62H,27-29H2,1-11H3,(H,54,59)/t36-,37-,38+,40?,41+,42+,43?,45?,51+,52-,53+/m0/s1
• InChIKey: KIELDCCFMKNOOM-XBIRSACNSA-N
• XLogP: 6.77
• TPSA: 210.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.18
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-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?

The IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-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 167423981) is [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-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.

What is the SMILES notation for [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-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?

The canonical SMILES for [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-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 is CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.

What is the InChIKey of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-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?

The InChIKey is KIELDCCFMKNOOM-XBIRSACNSA-N. The full InChI is InChI=1S/C53H65NO14Si/c1-30-36(65-48(61)42(68-69(10,11)49(4,5)6)40(33-21-15-12-16-22-33)54-46(59)34-23-17-13-18-24-34)28-53(62)45(66-47(60)35-25-19-14-20-26-35)43-51(9,37(57)27-38-52(43,29-63-38)67-32(3)56)44(58)41(64-31(2)55)39(30)50(53,7)8/h12-26,36-38,40-43,45,57,62H,27-29H2,1-11H3,(H,54,59)/t36-,37-,38+,40?,41+,42+,43?,45?,51+,52-,53+/m0/s1.

What are the key properties of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-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?

[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-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 has a molecular weight of 968.18 g/mol, XLogP of 6.77, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-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 is sourced from PubChem (CID 167423981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).