[(1S,2S,3R,4S,7R,9S,10S,12R,13S,14R,15S)-4-acetyloxy-1,12,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate

C35H52O10Si — CID 11764937

About [(1S,2S,3R,4S,7R,9S,10S,12R,13S,14R,15S)-4-acetyloxy-1,12,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,12R,13S,14R,15S)-4-acetyloxy-1,12,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate (PubChem CID 11764937) has the molecular formula C35H52O10Si and a molecular weight of 660.88 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,13S,14R,15S)-4-acetyloxy-1,12,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R,13S,14R,15S)-4-acetyloxy-1,12,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
• PubChem CID: 11764937
• Molecular Formula: C35H52O10Si
• Molecular Weight: 660.88 g/mol
• Exact Mass: 660.33
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,13S,14R,15S)-4-acetyloxy-1,12,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-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](O)[C@H](C)[C@H]([C@@H](O)C(=O)[C@]12C)C3(C)C
• InChI: InChI=1S/C35H52O10Si/c1-9-46(10-2,11-3)45-24-17-25-34(19-42-25,44-21(5)36)28-30(43-31(40)22-15-13-12-14-16-22)35(41)18-23(37)20(4)26(32(35,6)7)27(38)29(39)33(24,28)8/h12-16,20,23-28,30,37-38,41H,9-11,17-19H2,1-8H3/t20-,23-,24-,25+,26+,27+,28-,30-,33+,34-,35+/m0/s1
• InChIKey: BRYOBPSRWAMNFE-JOMMOWRJSA-N
• XLogP: 4.05
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.88
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,13S,14R,15S)-4-acetyloxy-1,12,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,13S,14R,15S)-4-acetyloxy-1,12,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate (CID 11764937) is [(1S,2S,3R,4S,7R,9S,10S,12R,13S,14R,15S)-4-acetyloxy-1,12,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,13S,14R,15S)-4-acetyloxy-1,12,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,13S,14R,15S)-4-acetyloxy-1,12,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-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](O)[C@H](C)[C@H]([C@@H](O)C(=O)[C@]12C)C3(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,13S,14R,15S)-4-acetyloxy-1,12,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?

The InChIKey is BRYOBPSRWAMNFE-JOMMOWRJSA-N. The full InChI is InChI=1S/C35H52O10Si/c1-9-46(10-2,11-3)45-24-17-25-34(19-42-25,44-21(5)36)28-30(43-31(40)22-15-13-12-14-16-22)35(41)18-23(37)20(4)26(32(35,6)7)27(38)29(39)33(24,28)8/h12-16,20,23-28,30,37-38,41H,9-11,17-19H2,1-8H3/t20-,23-,24-,25+,26+,27+,28-,30-,33+,34-,35+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,13S,14R,15S)-4-acetyloxy-1,12,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?

[(1S,2S,3R,4S,7R,9S,10S,12R,13S,14R,15S)-4-acetyloxy-1,12,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate has a molecular weight of 660.88 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,13S,14R,15S)-4-acetyloxy-1,12,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate is sourced from PubChem (CID 11764937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).