[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(Z)-3-benzamido-3-pyridin-4-ylprop-2-enoyl]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

C52H62N2O13Si — CID 10581735

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(Z)-3-benzamido-3-pyridin-4-ylprop-2-enoyl]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

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(Z)-3-benzamido-3-pyridin-4-ylprop-2-enoyl]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 (PubChem CID 10581735) has the molecular formula C52H62N2O13Si and a molecular weight of 951.15 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(Z)-3-benzamido-3-pyridin-4-ylprop-2-enoyl]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.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(Z)-3-benzamido-3-pyridin-4-ylprop-2-enoyl]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
• PubChem CID: 10581735
• Molecular Formula: C52H62N2O13Si
• Molecular Weight: 951.15 g/mol
• Exact Mass: 950.40
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(Z)-3-benzamido-3-pyridin-4-ylprop-2-enoyl]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
• SMILES: CC[Si](CC)(CC)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=C(\NC(=O)c4ccccc4)c4ccncc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C3(C)C
• InChI: InChI=1S/C52H62N2O13Si/c1-10-68(11-2,12-3)67-39-28-40-51(30-62-40,66-33(6)56)44-46(65-48(60)36-21-17-14-18-22-36)52(61)29-38(31(4)42(49(52,7)8)43(63-32(5)55)45(58)50(39,44)9)64-41(57)27-37(34-23-25-53-26-24-34)54-47(59)35-19-15-13-16-20-35/h13-27,38-40,43-44,46,61H,10-12,28-30H2,1-9H3,(H,54,59)/b37-27-/t38-,39-,40+,43+,44-,46-,50+,51-,52+/m0/s1
• InChIKey: FAIQEWASQDQJGQ-MCXOLHKJSA-N
• XLogP: 7.10
• TPSA: 202.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.15
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(Z)-3-benzamido-3-pyridin-4-ylprop-2-enoyl]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?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(Z)-3-benzamido-3-pyridin-4-ylprop-2-enoyl]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 10581735) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(Z)-3-benzamido-3-pyridin-4-ylprop-2-enoyl]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.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(Z)-3-benzamido-3-pyridin-4-ylprop-2-enoyl]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?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(Z)-3-benzamido-3-pyridin-4-ylprop-2-enoyl]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 is CC[Si](CC)(CC)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=C(\NC(=O)c4ccccc4)c4ccncc4)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-[(Z)-3-benzamido-3-pyridin-4-ylprop-2-enoyl]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?

The InChIKey is FAIQEWASQDQJGQ-MCXOLHKJSA-N. The full InChI is InChI=1S/C52H62N2O13Si/c1-10-68(11-2,12-3)67-39-28-40-51(30-62-40,66-33(6)56)44-46(65-48(60)36-21-17-14-18-22-36)52(61)29-38(31(4)42(49(52,7)8)43(63-32(5)55)45(58)50(39,44)9)64-41(57)27-37(34-23-25-53-26-24-34)54-47(59)35-19-15-13-16-20-35/h13-27,38-40,43-44,46,61H,10-12,28-30H2,1-9H3,(H,54,59)/b37-27-/t38-,39-,40+,43+,44-,46-,50+,51-,52+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(Z)-3-benzamido-3-pyridin-4-ylprop-2-enoyl]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?

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(Z)-3-benzamido-3-pyridin-4-ylprop-2-enoyl]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 has a molecular weight of 951.15 g/mol, XLogP of 7.10, 14 rotatable bonds, 2 hydrogen bond donors, and 14 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-[(Z)-3-benzamido-3-pyridin-4-ylprop-2-enoyl]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 is sourced from PubChem (CID 10581735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).