[(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

C50H60O15Si — CID 15459707

About [(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

[(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 (PubChem CID 15459707) has the molecular formula C50H60O15Si and a molecular weight of 929.10 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 15459707
• Molecular Formula: C50H60O15Si
• Molecular Weight: 929.10 g/mol
• Exact Mass: 928.37
• IUPAC Name: [(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
• 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)CC(=O)c4ccco4)C(C)=C([C@@H](OC(=O)OCc4ccccc4)C(=O)[C@]12C)C3(C)C
• InChI: InChI=1S/C50H60O15Si/c1-9-66(10-2,11-3)65-37-26-38-49(29-60-38,64-31(5)51)42-44(63-45(55)33-21-16-13-17-22-33)50(57)27-36(61-39(53)25-34(52)35-23-18-24-58-35)30(4)40(47(50,6)7)41(43(54)48(37,42)8)62-46(56)59-28-32-19-14-12-15-20-32/h12-24,36-38,41-42,44,57H,9-11,25-29H2,1-8H3/t36-,37-,38+,41+,42-,44-,48+,49-,50+/m0/s1
• InChIKey: OXSGHDWPXJQDEQ-FAOJGLKHSA-N
• XLogP: 7.89
• TPSA: 200.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.10
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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,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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 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)CC(=O)c4ccco4)C(C)=C([C@@H](OC(=O)OCc4ccccc4)C(=O)[C@]12C)C3(C)C.

What is the InChIKey of [(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?

The InChIKey is OXSGHDWPXJQDEQ-FAOJGLKHSA-N. The full InChI is InChI=1S/C50H60O15Si/c1-9-66(10-2,11-3)65-37-26-38-49(29-60-38,64-31(5)51)42-44(63-45(55)33-21-16-13-17-22-33)50(57)27-36(61-39(53)25-34(52)35-23-18-24-58-35)30(4)40(47(50,6)7)41(43(54)48(37,42)8)62-46(56)59-28-32-19-14-12-15-20-32/h12-24,36-38,41-42,44,57H,9-11,25-29H2,1-8H3/t36-,37-,38+,41+,42-,44-,48+,49-,50+/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 929.10 g/mol, XLogP of 7.89, 15 rotatable bonds, 1 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-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 is sourced from PubChem (CID 15459707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).