[(1R,2S,3R,4S,7R,9S,10S,12R,16R)-4,12-diacetyloxy-1,16-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C37H50O12Si — CID 10169095

IUPAC[(1R,2S,3R,4S,7R,9S,10S,12R,16R)-4,12-diacetyloxy-1,16-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-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(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)[C@@H](O)C(=O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C3(C)C
InChIInChI=1S/C37H50O12Si/c1-10-50(11-2,12-3)49-24-18-25-36(19-45-25,48-22(6)39)29-32(47-33(43)23-16-14-13-15-17-23)37(44)30(41)27(40)20(4)26(34(37,7)8)28(46-21(5)38)31(42)35(24,29)9/h13-17,24-25,28-30,32,41,44H,10-12,18-19H2,1-9H3/t24-,25+,28+,29-,30-,32-,35+,36-,37+/m0/s1
InChIKeyOWYICONKDDFJMF-KRVNPZJJSA-N
MW714.88 g/mol
LogP3.86
Rot. Bonds9

About [(1R,2S,3R,4S,7R,9S,10S,12R,16R)-4,12-diacetyloxy-1,16-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1R,2S,3R,4S,7R,9S,10S,12R,16R)-4,12-diacetyloxy-1,16-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 10169095) has the molecular formula C37H50O12Si and a molecular weight of 714.88 g/mol. Its IUPAC name is [(1R,2S,3R,4S,7R,9S,10S,12R,16R)-4,12-diacetyloxy-1,16-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S,3R,4S,7R,9S,10S,12R,16R)-4,12-diacetyloxy-1,16-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID10169095
Molecular FormulaC37H50O12Si
Molecular Weight714.88 g/mol
Exact Mass714.31
IUPAC Name[(1R,2S,3R,4S,7R,9S,10S,12R,16R)-4,12-diacetyloxy-1,16-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-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(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)[C@@H](O)C(=O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C3(C)C
InChIInChI=1S/C37H50O12Si/c1-10-50(11-2,12-3)49-24-18-25-36(19-45-25,48-22(6)39)29-32(47-33(43)23-16-14-13-15-17-23)37(44)30(41)27(40)20(4)26(34(37,7)8)28(46-21(5)38)31(42)35(24,29)9/h13-17,24-25,28-30,32,41,44H,10-12,18-19H2,1-9H3/t24-,25+,28+,29-,30-,32-,35+,36-,37+/m0/s1
InChIKeyOWYICONKDDFJMF-KRVNPZJJSA-N
XLogP3.86
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.88
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(1R,2S,3R,4S,7R,9S,10S,12R,16R)-4,12-diacetyloxy-1,16-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-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 [(1R,2S,3R,4S,7R,9S,10S,12R,16R)-4,12-diacetyloxy-1,16-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(1R,2S,3R,4S,7R,9S,10S,12R,16R)-4,12-diacetyloxy-1,16-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 10169095) is [(1R,2S,3R,4S,7R,9S,10S,12R,16R)-4,12-diacetyloxy-1,16-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(1R,2S,3R,4S,7R,9S,10S,12R,16R)-4,12-diacetyloxy-1,16-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(1R,2S,3R,4S,7R,9S,10S,12R,16R)-4,12-diacetyloxy-1,16-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-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(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)[C@@H](O)C(=O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C3(C)C.
What is the InChIKey of [(1R,2S,3R,4S,7R,9S,10S,12R,16R)-4,12-diacetyloxy-1,16-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is OWYICONKDDFJMF-KRVNPZJJSA-N. The full InChI is InChI=1S/C37H50O12Si/c1-10-50(11-2,12-3)49-24-18-25-36(19-45-25,48-22(6)39)29-32(47-33(43)23-16-14-13-15-17-23)37(44)30(41)27(40)20(4)26(34(37,7)8)28(46-21(5)38)31(42)35(24,29)9/h13-17,24-25,28-30,32,41,44H,10-12,18-19H2,1-9H3/t24-,25+,28+,29-,30-,32-,35+,36-,37+/m0/s1.
What are the key properties of [(1R,2S,3R,4S,7R,9S,10S,12R,16R)-4,12-diacetyloxy-1,16-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1R,2S,3R,4S,7R,9S,10S,12R,16R)-4,12-diacetyloxy-1,16-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 714.88 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4S,7R,9S,10S,12R,16R)-4,12-diacetyloxy-1,16-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 10169095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).