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

C36H54O9Si — CID 174139598

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

[(1S,2S,3R,4S,7R,10R,11R,12S)-4-acetyloxy-1,11,12-trihydroxy-10,14,15,17,17-pentamethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 174139598) has the molecular formula C36H54O9Si and a molecular weight of 658.91 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,10R,11R,12S)-4-acetyloxy-1,11,12-trihydroxy-10,14,15,17,17-pentamethyl-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,10R,11R,12S)-4-acetyloxy-1,11,12-trihydroxy-10,14,15,17,17-pentamethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 174139598
• Molecular Formula: C36H54O9Si
• Molecular Weight: 658.91 g/mol
• Exact Mass: 658.35
• IUPAC Name: [(1S,2S,3R,4S,7R,10R,11R,12S)-4-acetyloxy-1,11,12-trihydroxy-10,14,15,17,17-pentamethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC[Si](CC)(CC)OC1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)CC(C)C(C)=C([C@H](O)[C@H](O)[C@]12C)C3(C)C
• InChI: InChI=1S/C36H54O9Si/c1-10-46(11-2,12-3)45-25-18-26-35(20-42-26,44-23(6)37)29-31(43-32(40)24-16-14-13-15-17-24)36(41)19-21(4)22(5)27(33(36,7)8)28(38)30(39)34(25,29)9/h13-17,21,25-26,28-31,38-39,41H,10-12,18-20H2,1-9H3/t21?,25?,26-,28+,29+,30+,31+,34-,35+,36-/m1/s1
• InChIKey: UIRQAEYCRRLOEJ-NKIDEOTKSA-N
• XLogP: 5.18
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.91
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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,10R,11R,12S)-4-acetyloxy-1,11,12-trihydroxy-10,14,15,17,17-pentamethyl-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,10R,11R,12S)-4-acetyloxy-1,11,12-trihydroxy-10,14,15,17,17-pentamethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 174139598) is [(1S,2S,3R,4S,7R,10R,11R,12S)-4-acetyloxy-1,11,12-trihydroxy-10,14,15,17,17-pentamethyl-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,10R,11R,12S)-4-acetyloxy-1,11,12-trihydroxy-10,14,15,17,17-pentamethyl-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,10R,11R,12S)-4-acetyloxy-1,11,12-trihydroxy-10,14,15,17,17-pentamethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC[Si](CC)(CC)OC1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)CC(C)C(C)=C([C@H](O)[C@H](O)[C@]12C)C3(C)C.

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

The InChIKey is UIRQAEYCRRLOEJ-NKIDEOTKSA-N. The full InChI is InChI=1S/C36H54O9Si/c1-10-46(11-2,12-3)45-25-18-26-35(20-42-26,44-23(6)37)29-31(43-32(40)24-16-14-13-15-17-24)36(41)19-21(4)22(5)27(33(36,7)8)28(38)30(39)34(25,29)9/h13-17,21,25-26,28-31,38-39,41H,10-12,18-20H2,1-9H3/t21?,25?,26-,28+,29+,30+,31+,34-,35+,36-/m1/s1.

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

[(1S,2S,3R,4S,7R,10R,11R,12S)-4-acetyloxy-1,11,12-trihydroxy-10,14,15,17,17-pentamethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 658.91 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,10R,11R,12S)-4-acetyloxy-1,11,12-trihydroxy-10,14,15,17,17-pentamethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 174139598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).