[(1S,4S,7R,9S,10R,11S,15S)-4,11-diacetyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C35H48O10Si — CID 91210854

About [(1S,4S,7R,9S,10R,11S,15S)-4,11-diacetyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,4S,7R,9S,10R,11S,15S)-4,11-diacetyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 91210854) has the molecular formula C35H48O10Si and a molecular weight of 656.85 g/mol. Its IUPAC name is [(1S,4S,7R,9S,10R,11S,15S)-4,11-diacetyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,4S,7R,9S,10R,11S,15S)-4,11-diacetyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 91210854
• Molecular Formula: C35H48O10Si
• Molecular Weight: 656.85 g/mol
• Exact Mass: 656.30
• IUPAC Name: [(1S,4S,7R,9S,10R,11S,15S)-4,11-diacetyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC(=O)O[C@@H]1C(=O)C2=C(C)[C@@H](O[Si](C)(C)C)C[C@@](O)(C(OC(=O)c3ccccc3)C3[C@@]1(C)[C@@H](C)C[C@H]1OC[C@@]31OC(C)=O)C2(C)C
• InChI: InChI=1S/C35H48O10Si/c1-19-16-25-34(18-41-25,44-22(4)37)28-30(43-31(39)23-14-12-11-13-15-23)35(40)17-24(45-46(8,9)10)20(2)26(32(35,5)6)27(38)29(33(19,28)7)42-21(3)36/h11-15,19,24-25,28-30,40H,16-18H2,1-10H3/t19-,24-,25+,28?,29+,30?,33+,34-,35+/m0/s1
• InChIKey: MSQGZBVMIKERRI-XNOMLWRDSA-N
• XLogP: 4.79
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.85
LogP ≤ 5	4.79
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'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,7R,9S,10R,11S,15S)-4,11-diacetyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,4S,7R,9S,10R,11S,15S)-4,11-diacetyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 91210854) is [(1S,4S,7R,9S,10R,11S,15S)-4,11-diacetyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,4S,7R,9S,10R,11S,15S)-4,11-diacetyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,4S,7R,9S,10R,11S,15S)-4,11-diacetyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@@H]1C(=O)C2=C(C)[C@@H](O[Si](C)(C)C)C[C@@](O)(C(OC(=O)c3ccccc3)C3[C@@]1(C)[C@@H](C)C[C@H]1OC[C@@]31OC(C)=O)C2(C)C.

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

The InChIKey is MSQGZBVMIKERRI-XNOMLWRDSA-N. The full InChI is InChI=1S/C35H48O10Si/c1-19-16-25-34(18-41-25,44-22(4)37)28-30(43-31(39)23-14-12-11-13-15-23)35(40)17-24(45-46(8,9)10)20(2)26(32(35,5)6)27(38)29(33(19,28)7)42-21(3)36/h11-15,19,24-25,28-30,40H,16-18H2,1-10H3/t19-,24-,25+,28?,29+,30?,33+,34-,35+/m0/s1.

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

[(1S,4S,7R,9S,10R,11S,15S)-4,11-diacetyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 656.85 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,7R,9S,10R,11S,15S)-4,11-diacetyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 91210854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).