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

C33H48O9Si — CID 11072186

IUPAC[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H]2OC[C@@]2(O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]12C)C3(C)C
InChIInChI=1S/C33H48O9Si/c1-8-43(9-2,10-3)42-22-16-23-32(38,18-40-23)26-28(41-29(37)20-14-12-11-13-15-20)33(39)17-21(34)19(4)24(30(33,5)6)25(35)27(36)31(22,26)7/h11-15,21-23,25-26,28,34-35,38-39H,8-10,16-18H2,1-7H3/t21-,22-,23+,25+,26-,28-,31+,32-,33+/m0/s1
InChIKeyDNLRTEZSNLNOMC-UVDWMJHKSA-N
MW616.82 g/mol
LogP3.54
Rot. Bonds7

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-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)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 11072186) has the molecular formula C33H48O9Si and a molecular weight of 616.82 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-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)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID11072186
Molecular FormulaC33H48O9Si
Molecular Weight616.82 g/mol
Exact Mass616.31
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H]2OC[C@@]2(O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]12C)C3(C)C
InChIInChI=1S/C33H48O9Si/c1-8-43(9-2,10-3)42-22-16-23-32(38,18-40-23)26-28(41-29(37)20-14-12-11-13-15-20)33(39)17-21(34)19(4)24(30(33,5)6)25(35)27(36)31(22,26)7/h11-15,21-23,25-26,28,34-35,38-39H,8-10,16-18H2,1-7H3/t21-,22-,23+,25+,26-,28-,31+,32-,33+/m0/s1
InChIKeyDNLRTEZSNLNOMC-UVDWMJHKSA-N
XLogP3.54
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.82
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-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)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 11072186) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-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)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-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)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-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(O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]12C)C3(C)C.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is DNLRTEZSNLNOMC-UVDWMJHKSA-N. The full InChI is InChI=1S/C33H48O9Si/c1-8-43(9-2,10-3)42-22-16-23-32(38,18-40-23)26-28(41-29(37)20-14-12-11-13-15-20)33(39)17-21(34)19(4)24(30(33,5)6)25(35)27(36)31(22,26)7/h11-15,21-23,25-26,28,34-35,38-39H,8-10,16-18H2,1-7H3/t21-,22-,23+,25+,26-,28-,31+,32-,33+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-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)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 616.82 g/mol, XLogP of 3.54, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 11072186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).