[(1S,4S,7R,10S,12R,15S)-4-acetyloxy-9-[dimethyl(phenyl)silyl]oxy-12-ethoxycarbonyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C40H50O12Si — CID 161355649

About [(1S,4S,7R,10S,12R,15S)-4-acetyloxy-9-[dimethyl(phenyl)silyl]oxy-12-ethoxycarbonyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,4S,7R,10S,12R,15S)-4-acetyloxy-9-[dimethyl(phenyl)silyl]oxy-12-ethoxycarbonyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 161355649) has the molecular formula C40H50O12Si and a molecular weight of 750.91 g/mol. Its IUPAC name is [(1S,4S,7R,10S,12R,15S)-4-acetyloxy-9-[dimethyl(phenyl)silyl]oxy-12-ethoxycarbonyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,4S,7R,10S,12R,15S)-4-acetyloxy-9-[dimethyl(phenyl)silyl]oxy-12-ethoxycarbonyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 161355649
• Molecular Formula: C40H50O12Si
• Molecular Weight: 750.91 g/mol
• Exact Mass: 750.31
• IUPAC Name: [(1S,4S,7R,10S,12R,15S)-4-acetyloxy-9-[dimethyl(phenyl)silyl]oxy-12-ethoxycarbonyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CCOC(=O)O[C@H]1C(=O)[C@]2(C)C(O[Si](C)(C)c3ccccc3)C[C@H]3OC[C@@]3(OC(C)=O)C2C(OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C
• InChI: InChI=1S/C40H50O12Si/c1-9-47-36(45)49-31-30-23(2)27(42)21-40(46,37(30,4)5)34(50-35(44)25-16-12-10-13-17-25)32-38(6,33(31)43)28(20-29-39(32,22-48-29)51-24(3)41)52-53(7,8)26-18-14-11-15-19-26/h10-19,27-29,31-32,34,42,46H,9,20-22H2,1-8H3/t27-,28?,29+,31+,32?,34?,38+,39-,40+/m0/s1
• InChIKey: RSCOLEQAWQDMKM-XGGARIMDSA-N
• XLogP: 4.40
• TPSA: 164.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.91
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 [(1S,4S,7R,10S,12R,15S)-4-acetyloxy-9-[dimethyl(phenyl)silyl]oxy-12-ethoxycarbonyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,4S,7R,10S,12R,15S)-4-acetyloxy-9-[dimethyl(phenyl)silyl]oxy-12-ethoxycarbonyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 161355649) is [(1S,4S,7R,10S,12R,15S)-4-acetyloxy-9-[dimethyl(phenyl)silyl]oxy-12-ethoxycarbonyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,4S,7R,10S,12R,15S)-4-acetyloxy-9-[dimethyl(phenyl)silyl]oxy-12-ethoxycarbonyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,4S,7R,10S,12R,15S)-4-acetyloxy-9-[dimethyl(phenyl)silyl]oxy-12-ethoxycarbonyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CCOC(=O)O[C@H]1C(=O)[C@]2(C)C(O[Si](C)(C)c3ccccc3)C[C@H]3OC[C@@]3(OC(C)=O)C2C(OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C.

What is the InChIKey of [(1S,4S,7R,10S,12R,15S)-4-acetyloxy-9-[dimethyl(phenyl)silyl]oxy-12-ethoxycarbonyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is RSCOLEQAWQDMKM-XGGARIMDSA-N. The full InChI is InChI=1S/C40H50O12Si/c1-9-47-36(45)49-31-30-23(2)27(42)21-40(46,37(30,4)5)34(50-35(44)25-16-12-10-13-17-25)32-38(6,33(31)43)28(20-29-39(32,22-48-29)51-24(3)41)52-53(7,8)26-18-14-11-15-19-26/h10-19,27-29,31-32,34,42,46H,9,20-22H2,1-8H3/t27-,28?,29+,31+,32?,34?,38+,39-,40+/m0/s1.

What are the key properties of [(1S,4S,7R,10S,12R,15S)-4-acetyloxy-9-[dimethyl(phenyl)silyl]oxy-12-ethoxycarbonyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,4S,7R,10S,12R,15S)-4-acetyloxy-9-[dimethyl(phenyl)silyl]oxy-12-ethoxycarbonyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 750.91 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,7R,10S,12R,15S)-4-acetyloxy-9-[dimethyl(phenyl)silyl]oxy-12-ethoxycarbonyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 161355649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).