[(4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-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

C37H52O10Si — CID 158635015

About [(4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-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

[(4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-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 158635015) has the molecular formula C37H52O10Si and a molecular weight of 684.90 g/mol. Its IUPAC name is [(4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-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: [(4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-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: 158635015
• Molecular Formula: C37H52O10Si
• Molecular Weight: 684.90 g/mol
• Exact Mass: 684.33
• IUPAC Name: [(4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-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)C2C(OC(=O)c3ccccc3)C3C[C@H](O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@@]21C)C3(C)C
• InChI: InChI=1S/C37H52O10Si/c1-10-48(11-2,12-3)47-27-19-28-37(20-43-28,46-23(6)39)32-30(45-34(42)24-16-14-13-15-17-24)25-18-26(40)21(4)29(35(25,7)8)31(44-22(5)38)33(41)36(27,32)9/h13-17,25-28,30-32,40H,10-12,18-20H2,1-9H3/t25?,26-,27-,28+,30?,31+,32?,36+,37-/m0/s1
• InChIKey: YCUACIHFZNRXQV-OGGFRIJISA-N
• XLogP: 5.57
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.90
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 [(4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-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 [(4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-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 158635015) is [(4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-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 [(4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-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 [(4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-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)C2C(OC(=O)c3ccccc3)C3C[C@H](O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@@]21C)C3(C)C.

What is the InChIKey of [(4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-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 YCUACIHFZNRXQV-OGGFRIJISA-N. The full InChI is InChI=1S/C37H52O10Si/c1-10-48(11-2,12-3)47-27-19-28-37(20-43-28,46-23(6)39)32-30(45-34(42)24-16-14-13-15-17-24)25-18-26(40)21(4)29(35(25,7)8)31(44-22(5)38)33(41)36(27,32)9/h13-17,25-28,30-32,40H,10-12,18-20H2,1-9H3/t25?,26-,27-,28+,30?,31+,32?,36+,37-/m0/s1.

What are the key properties of [(4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-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?

[(4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-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 684.90 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-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 158635015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).